CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-308.129476
Energy at 298.15K	-308.144635
HF Energy	-308.129476
Nuclear repulsion energy	310.289202

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3536	3122	1.77
2	A₁	3397	3000	4.23
3	A₁	3360	2967	1.37
4	A₁	3280	2896	21.07
5	A₁	1712	1512	3.97
6	A₁	1704	1505	1.06
7	A₁	1680	1484	0.34
8	A₁	1591	1405	0.97
9	A₁	1574	1390	0.12
10	A₁	1460	1289	3.28
11	A₁	1273	1124	0.08
12	A₁	1167	1031	0.20
13	A₁	1103	974	3.82
14	A₁	1018	899	4.14
15	A₁	471	416	0.00
16	A₁	326	288	0.00
17	A₁	108	96	0.21
18	A₂	3534	3121	0.00
19	A₂	3505	3095	0.00
20	A₂	3381	2986	0.00
21	A₂	1699	1501	0.00
22	A₂	1425	1258	0.00
23	A₂	1368	1208	0.00
24	A₂	1240	1095	0.00
25	A₂	974	861	0.00
26	A₂	817	722	0.00
27	A₂	233	206	0.00
28	A₂	139	123	0.00
29	A₂	79	69	0.00
30	B₁	3534	3121	4.75
31	B₁	3505	3095	1.77
32	B₁	3376	2981	31.49
33	B₁	1699	1501	8.84
34	B₁	1424	1258	0.15
35	B₁	1365	1206	2.30
36	B₁	1255	1108	4.72
37	B₁	986	871	3.43
38	B₁	821	725	8.66
39	B₁	231	204	0.08
40	B₁	149	131	4.26
41	B₁	57	51	0.05
42	B₂	3536	3122	0.45
43	B₂	3397	3000	0.36
44	B₂	3360	2967	3.10
45	B₂	3278	2895	9.80
46	B₂	1710	1510	3.14
47	B₂	1698	1499	2.39
48	B₂	1678	1482	2.85
49	B₂	1591	1405	0.01
50	B₂	1542	1361	16.88
51	B₂	1425	1259	55.80
52	B₂	1252	1106	33.65
53	B₂	1213	1071	1.86
54	B₂	1158	1022	0.06
55	B₂	986	871	4.30
56	B₂	512	452	1.72
57	B₂	257	227	0.59

Unscaled Zero Point Vibrational Energy (zpe) 47073.5 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 41570.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/STO-3G

A	B	C
0.42648	0.02596	0.02517

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.500
C2	0.000	1.174	-0.368
C3	0.000	-1.174	-0.368
C4	0.000	2.435	0.535
C5	0.000	-2.435	0.535
C6	0.000	3.734	-0.298
C7	0.000	-3.734	-0.298
H8	0.894	1.188	-1.030
H9	-0.894	1.188	-1.030
H10	-0.894	-1.188	-1.030
H11	0.894	-1.188	-1.030
H12	0.887	2.407	1.185
H13	-0.887	2.407	1.185
H14	-0.887	-2.407	1.185
H15	0.887	-2.407	1.185
H16	0.000	4.613	0.359
H17	-0.889	3.784	-0.940
H18	0.889	3.784	-0.940
H19	0.000	-4.613	0.359
H20	0.889	-3.784	-0.940
H21	-0.889	-3.784	-0.940

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4600	1.4600	2.4351	2.4351	3.8186	3.8186	2.1331	2.1331	2.1331	2.1331	2.6551	2.6551	2.6551	2.6551	4.6150	4.1456	4.1456	4.6150	4.1456	4.1456
C2	1.4600		2.3488	1.5501	3.7203	2.5608	4.9091	1.1127	1.1127	2.6112	2.6112	2.1721	2.1721	4.0029	4.0029	3.5145	2.8162	2.8162	5.8327	5.0703	5.0703
C3	1.4600	2.3488		3.7203	1.5501	4.9091	2.5608	2.6112	2.6112	1.1127	1.1127	4.0029	4.0029	2.1721	2.1721	5.8327	5.0703	5.0703	3.5145	2.8162	2.8162
C4	2.4351	1.5501	3.7203		4.8696	1.5435	6.2250	2.1913	2.1913	4.0461	4.0461	1.1007	1.1007	4.9649	4.9649	2.1851	2.1879	2.1879	7.0498	6.4532	6.4532
C5	2.4351	3.7203	1.5501	4.8696		6.2250	1.5435	4.0461	4.0461	2.1913	2.1913	4.9649	4.9649	1.1007	1.1007	7.0498	6.4532	6.4532	2.1851	2.1879	2.1879
C6	3.8186	2.5608	4.9091	1.5435	6.2250		7.4685	2.7962	2.7962	5.0558	5.0558	2.1798	2.1798	6.3796	6.3796	1.0975	1.0979	1.0979	8.3730	7.5982	7.5982
C7	3.8186	4.9091	2.5608	6.2250	1.5435	7.4685		5.0558	5.0558	2.7962	2.7962	6.3796	6.3796	2.1798	2.1798	8.3730	7.5982	7.5982	1.0975	1.0979	1.0979
H8	2.1331	1.1127	2.6112	2.1913	4.0461	2.7962	5.0558		1.7884	2.9736	2.3757	2.5283	3.0929	4.5827	4.2223	3.8026	3.1514	2.5981	6.0314	4.9731	5.2833
H9	2.1331	1.1127	2.6112	2.1913	4.0461	2.7962	5.0558	1.7884		2.3757	2.9736	3.0929	2.5283	4.2223	4.5827	3.8026	2.5981	3.1514	6.0314	5.2833	4.9731
H10	2.1331	2.6112	1.1127	4.0461	2.1913	5.0558	2.7962	2.9736	2.3757		1.7884	4.5827	4.2223	2.5283	3.0929	6.0314	4.9731	5.2833	3.8026	3.1514	2.5981
H11	2.1331	2.6112	1.1127	4.0461	2.1913	5.0558	2.7962	2.3757	2.9736	1.7884		4.2223	4.5827	3.0929	2.5283	6.0314	5.2833	4.9731	3.8026	2.5981	3.1514
H12	2.6551	2.1721	4.0029	1.1007	4.9649	2.1798	6.3796	2.5283	3.0929	4.5827	4.2223		1.7745	5.1300	4.8133	2.5173	3.0939	2.5329	7.1234	6.5457	6.7826
H13	2.6551	2.1721	4.0029	1.1007	4.9649	2.1798	6.3796	3.0929	2.5283	4.2223	4.5827	1.7745		4.8133	5.1300	2.5173	2.5329	3.0939	7.1234	6.7826	6.5457
H14	2.6551	4.0029	2.1721	4.9649	1.1007	6.3796	2.1798	4.5827	4.2223	2.5283	3.0929	5.1300	4.8133		1.7745	7.1234	6.5457	6.7826	2.5173	3.0939	2.5329
H15	2.6551	4.0029	2.1721	4.9649	1.1007	6.3796	2.1798	4.2223	4.5827	3.0929	2.5283	4.8133	5.1300	1.7745		7.1234	6.7826	6.5457	2.5173	2.5329	3.0939
H16	4.6150	3.5145	5.8327	2.1851	7.0498	1.0975	8.3730	3.8026	3.8026	6.0314	6.0314	2.5173	2.5173	7.1234	7.1234		1.7793	1.7793	9.2257	8.5436	8.5436
H17	4.1456	2.8162	5.0703	2.1879	6.4532	1.0979	7.5982	3.1514	2.5981	4.9731	5.2833	3.0939	2.5329	6.5457	6.7826	1.7793		1.7790	8.5436	7.7750	7.5688
H18	4.1456	2.8162	5.0703	2.1879	6.4532	1.0979	7.5982	2.5981	3.1514	5.2833	4.9731	2.5329	3.0939	6.7826	6.5457	1.7793	1.7790		8.5436	7.5688	7.7750
H19	4.6150	5.8327	3.5145	7.0498	2.1851	8.3730	1.0975	6.0314	6.0314	3.8026	3.8026	7.1234	7.1234	2.5173	2.5173	9.2257	8.5436	8.5436		1.7793	1.7793
H20	4.1456	5.0703	2.8162	6.4532	2.1879	7.5982	1.0979	4.9731	5.2833	3.1514	2.5981	6.5457	6.7826	3.0939	2.5329	8.5436	7.7750	7.5688	1.7793		1.7790
H21	4.1456	5.0703	2.8162	6.4532	2.1879	7.5982	1.0979	5.2833	4.9731	2.5981	3.1514	6.7826	6.5457	2.5329	3.0939	8.5436	7.5688	7.7750	1.7793	1.7790

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	107.951	O1	C2	H8	111.299
O1	C2	H9	111.299	O1	C3	C5	107.951
O1	C3	H10	111.299	O1	C3	H11	111.299
C2	O1	C3	107.100	C2	C4	C6	111.740
C2	C4	H12	108.867	C2	C4	H13	108.867
C3	C5	C7	111.740	C3	C5	H14	108.867
C3	C5	H15	108.867	C4	C2	H8	109.664
C4	C2	H9	109.664	C4	C6	H16	110.519
C4	C6	H17	110.723	C4	C6	H18	110.723
C5	C3	H10	109.664	C5	C3	H11	109.664
C5	C7	H19	110.519	C5	C7	H20	110.723
C5	C7	H21	110.723	C6	C4	H12	109.915
C6	C4	H13	109.915	C7	C5	H14	109.915
C7	C5	H15	109.915	H8	C2	H9	106.958
H10	C3	H11	106.958	H12	C4	H13	107.429
H14	C5	H15	107.429	H16	C6	H17	108.280
H16	C6	H18	108.280	H17	C6	H18	108.227
H19	C7	H20	108.280	H19	C7	H21	108.280
H20	C7	H21	108.227

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.197
2	C	-0.050
3	C	-0.050
4	C	-0.142
5	C	-0.142
6	C	-0.232
7	C	-0.232
8	H	0.064
9	H	0.064
10	H	0.064
11	H	0.064
12	H	0.080
13	H	0.080
14	H	0.080
15	H	0.080
16	H	0.080
17	H	0.077
18	H	0.077
19	H	0.080
20	H	0.077
21	H	0.077

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-1.017	1.017
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.507	0.000	0.000
y	0.000	-40.805	0.000
z	0.000	0.000	-43.346

Traceless
	x	y	z
x	-0.431	0.000	0.000
y	0.000	2.122	0.000
z	0.000	0.000	-1.690

Polar
3z²-r²	-3.381
x²-y²	-1.702
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.579	0.000	0.000
y	0.000	7.033	0.000
z	0.000	0.000	4.735

<r²> (average value of r²) Å²

<r²>	441.334
(<r²>)^1/2	21.008

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-308.129497
Energy at 298.15K	-308.144786
HF Energy	-308.129497
Nuclear repulsion energy	320.720425

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3539	3125	0.20
2	A	3534	3121	1.97
3	A	3501	3092	1.07
4	A	3393	2997	0.21
5	A	3380	2985	0.03
6	A	3360	2968	0.69
7	A	3279	2896	21.75
8	A	1708	1508	0.53
9	A	1701	1502	1.94
10	A	1694	1496	4.26
11	A	1670	1474	0.00
12	A	1589	1403	1.62
13	A	1558	1376	0.55
14	A	1516	1339	3.06
15	A	1420	1254	1.18
16	A	1353	1195	0.03
17	A	1274	1125	2.99
18	A	1223	1080	2.07
19	A	1183	1045	1.69
20	A	1044	922	0.20
21	A	1006	889	4.01
22	A	987	872	0.53
23	A	819	723	1.95
24	A	509	449	0.07
25	A	344	304	0.20
26	A	258	228	0.28
27	A	167	148	0.08
28	A	107	95	0.03
29	A	49	44	0.00
30	B	3539	3125	1.45
31	B	3534	3121	1.86
32	B	3501	3092	1.22
33	B	3393	2996	11.03
34	B	3375	2980	24.34
35	B	3360	2968	4.35
36	B	3278	2895	9.93
37	B	1707	1507	4.71
38	B	1695	1497	1.41
39	B	1689	1491	10.33
40	B	1670	1474	1.38
41	B	1587	1402	3.29
42	B	1526	1347	2.10
43	B	1488	1314	73.89
44	B	1410	1245	0.69
45	B	1346	1189	6.00
46	B	1265	1117	14.45
47	B	1246	1100	4.18
48	B	1200	1060	13.96
49	B	1116	985	14.98
50	B	1014	896	1.56
51	B	962	850	1.31
52	B	850	751	7.08
53	B	504	445	0.65
54	B	320	283	0.82
55	B	204	180	0.75
56	B	148	131	4.29
57	B	76	67	0.81

Unscaled Zero Point Vibrational Energy (zpe) 47083.9 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 41579.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/STO-3G

A	B	C
0.17990	0.03585	0.03415

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.029
C2	0.003	1.174	0.895
C3	-0.003	-1.174	0.895
C4	0.000	2.436	-0.007
C5	0.000	-2.436	-0.007
C6	-1.271	2.524	-0.876
C7	1.271	-2.524	-0.876
H8	-0.889	1.186	1.560
H9	0.901	1.186	1.552
H10	0.889	-1.186	1.560
H11	-0.901	-1.186	1.552
H12	0.890	2.410	-0.654
H13	0.082	3.326	0.636
H14	-0.890	-2.410	-0.654
H15	-0.082	-3.326	0.636
H16	-1.229	3.399	-1.538
H17	-1.368	1.622	-1.494
H18	-2.167	2.609	-0.247
H19	1.229	-3.399	-1.538
H20	1.368	-1.622	-1.494
H21	2.167	-2.609	-0.247

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4594	1.4594	2.4360	2.4360	2.9677	2.9677	2.1311	2.1309	2.1311	2.1309	2.6583	3.3818	2.6583	3.3818	3.9393	2.6116	3.4024	3.9393	2.6116	3.4024
C2	1.4594		2.3489	1.5506	3.7211	2.5661	4.2925	1.1127	1.1128	2.6072	2.6123	2.1707	2.1682	4.0057	4.5084	3.5196	2.7907	2.8410	5.3233	3.9228	4.5051
C3	1.4594	2.3489		3.7211	1.5506	4.2925	2.5661	2.6072	2.6123	1.1127	1.1128	4.0057	4.5084	2.1707	2.1682	5.3233	3.9228	4.5051	3.5196	2.7907	2.8410
C4	2.4360	1.5506	3.7211		4.8715	1.5429	5.1935	2.1925	2.1917	4.0450	4.0451	1.1009	1.1011	4.9691	5.7978	2.1871	2.1783	2.1870	6.1561	4.5329	5.4953
C5	2.4360	3.7211	1.5506	4.8715		5.1935	1.5429	4.0450	4.0451	2.1925	2.1917	4.9691	5.7978	1.1009	1.1011	6.1561	4.5329	5.4953	2.1871	2.1783	2.1870
C6	2.9677	2.5661	4.2925	1.5429	5.1935		5.6525	2.8060	3.5225	4.9364	4.4500	2.1763	2.1822	4.9538	6.1583	1.0977	1.0975	1.0978	6.4630	4.9535	6.2099
C7	2.9677	4.2925	2.5661	5.1935	1.5429	5.6525		4.9364	4.4500	2.8060	3.5225	4.9538	6.1583	2.1763	2.1822	6.4630	4.9535	6.2099	1.0977	1.0975	1.0978
H8	2.1311	1.1127	2.6072	2.1925	4.0450	2.8060	4.9364		1.7901	2.9640	2.3725	3.0926	2.5246	4.2228	4.6755	3.8226	3.1220	2.6312	5.9250	4.7227	5.1963
H9	2.1309	1.1128	2.6123	2.1917	4.0451	3.5225	4.4500	1.7901		2.3725	2.9801	2.5224	2.4672	4.5837	4.7080	4.3570	3.8233	3.8306	5.5391	4.1692	4.3864
H10	2.1311	2.6072	1.1127	4.0450	2.1925	4.9364	2.8060	2.9640	2.3725		1.7901	4.2228	4.6755	3.0926	2.5246	5.9250	4.7227	5.1963	3.8226	3.1220	2.6312
H11	2.1309	2.6123	1.1128	4.0451	2.1917	4.4500	3.5225	2.3725	2.9801	1.7901		4.5837	4.7080	2.5224	2.4672	5.5391	4.1692	4.3864	4.3570	3.8233	3.8306
H12	2.6583	2.1707	4.0057	1.1009	4.9691	2.1763	4.9538	3.0926	2.5224	4.2228	4.5837		1.7767	5.1384	5.9588	2.5005	2.5352	3.0907	5.8855	4.1461	5.1943
H13	3.3818	2.1682	4.5084	1.1011	5.7978	2.1822	6.1583	2.5246	2.4672	4.6755	4.7080	1.7767		5.9588	6.6535	2.5401	3.0891	2.5201	7.1599	5.5382	6.3517
H14	2.6583	4.0057	2.1707	4.9691	1.1009	4.9538	2.1763	4.2228	4.5837	3.0926	2.5224	5.1384	5.9588		1.7767	5.8855	4.1461	5.1943	2.5005	2.5352	3.0907
H15	3.3818	4.5084	2.1682	5.7978	1.1011	6.1583	2.1822	4.6755	4.7080	2.5246	2.4672	5.9588	6.6535	1.7767		7.1599	5.5382	6.3517	2.5401	3.0891	2.5201
H16	3.9393	3.5196	5.3233	2.1871	6.1561	1.0977	6.4630	3.8226	4.3570	5.9250	5.5391	2.5005	2.5401	5.8855	7.1599		1.7828	1.7809	7.2283	5.6527	7.0206
H17	2.6116	2.7907	3.9228	2.1783	4.5329	1.0975	4.9535	3.1220	3.8233	4.7227	4.1692	2.5352	3.0891	4.1461	5.5382	1.7828		1.7796	5.6527	4.2435	5.6522
H18	3.4024	2.8410	4.5051	2.1870	5.4953	1.0978	6.2099	2.6312	3.8306	5.1963	4.3864	3.0907	2.5201	5.1943	6.3517	1.7809	1.7796		7.0206	5.6522	6.7824
H19	3.9393	5.3233	3.5196	6.1561	2.1871	6.4630	1.0977	5.9250	5.5391	3.8226	4.3570	5.8855	7.1599	2.5005	2.5401	7.2283	5.6527	7.0206		1.7828	1.7809
H20	2.6116	3.9228	2.7907	4.5329	2.1783	4.9535	1.0975	4.7227	4.1692	3.1220	3.8233	4.1461	5.5382	2.5352	3.0891	5.6527	4.2435	5.6522	1.7828		1.7796
H21	3.4024	4.5051	2.8410	5.4953	2.1870	6.2099	1.0978	5.1963	4.3864	2.6312	3.8306	5.1943	6.3517	3.0907	2.5201	7.0206	5.6522	6.7824	1.7809	1.7796

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.018	O1	C2	H8	111.181
O1	C2	H9	111.165	O1	C3	C5	108.018
O1	C3	H10	111.181	O1	C3	H11	111.165
C2	O1	C3	107.172	C2	C4	C6	112.097
C2	C4	H12	108.722	C2	C4	H13	108.516
C3	C5	C7	112.097	C3	C5	H14	108.722
C3	C5	H15	108.516	C4	C2	H8	109.720
C4	C2	H9	109.656	C4	C6	H16	110.705
C4	C6	H17	110.026	C4	C6	H18	110.697
C5	C3	H10	109.720	C5	C3	H11	109.656
C5	C7	H19	110.705	C5	C7	H20	110.026
C5	C7	H21	110.697	C6	C4	H12	109.679
C6	C4	H13	110.123	C7	C5	H14	109.679
C7	C5	H15	110.123	H8	C2	H9	107.098
H10	C3	H11	107.098	H12	C4	H13	107.585
H14	C5	H15	107.585	H16	C6	H17	108.611
H16	C6	H18	108.420	H17	C6	H18	108.313
H19	C7	H20	108.611	H19	C7	H21	108.420
H20	C7	H21	108.313

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.199
2	C	-0.050
3	C	-0.050
4	C	-0.141
5	C	-0.141
6	C	-0.232
7	C	-0.232
8	H	0.065
9	H	0.065
10	H	0.065
11	H	0.065
12	H	0.080
13	H	0.076
14	H	0.080
15	H	0.076
16	H	0.076
17	H	0.086
18	H	0.074
19	H	0.076
20	H	0.086
21	H	0.074

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.985	0.985
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.005	0.135	0.000
y	0.135	-40.983	0.000
z	0.000	0.000	-42.134

Traceless
	x	y	z
x	-1.446	0.135	0.000
y	0.135	1.586	0.000
z	0.000	0.000	-0.140

Polar
3z²-r²	-0.280
x²-y²	-2.022
xy	0.135
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.721	-0.225	0.000
y	-0.225	6.464	0.000
z	0.000	0.000	4.919

<r²> (average value of r²) Å²

<r²>	351.659
(<r²>)^1/2	18.753

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)