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 M06-2X/6-31G*

	hartrees
Energy at 0K	-312.123211
Energy at 298.15K	-312.138714
HF Energy	-312.123211
Nuclear repulsion energy	315.397017

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	2995	34.86
2	A₁	3095	2931	44.10
3	A₁	3078	2915	11.37
4	A₁	3010	2850	77.31
5	A₁	1567	1484	0.43
6	A₁	1539	1458	6.51
7	A₁	1523	1443	0.10
8	A₁	1487	1409	0.63
9	A₁	1440	1364	1.86
10	A₁	1356	1284	2.80
11	A₁	1200	1136	5.01
12	A₁	1098	1040	10.47
13	A₁	1050	994	13.87
14	A₁	939	889	7.27
15	A₁	445	422	0.81
16	A₁	325	308	0.24
17	A₁	104	98	0.19
18	A₂	3155	2988	0.00
19	A₂	3133	2967	0.00
20	A₂	3037	2876	0.00
21	A₂	1534	1453	0.00
22	A₂	1333	1262	0.00
23	A₂	1283	1215	0.00
24	A₂	1194	1131	0.00
25	A₂	901	853	0.00
26	A₂	768	727	0.00
27	A₂	231	219	0.00
28	A₂	135	128	0.00
29	A₂	74	70	0.00
30	B₁	3155	2988	105.96
31	B₁	3133	2967	2.13
32	B₁	3035	2874	109.83
33	B₁	1534	1453	14.75
34	B₁	1337	1266	0.92
35	B₁	1293	1224	3.95
36	B₁	1216	1151	4.96
37	B₁	915	867	3.28
38	B₁	771	730	2.57
39	B₁	235	223	0.63
40	B₁	151	143	5.22
41	B₁	53	50	0.23
42	B₂	3162	2994	18.78
43	B₂	3095	2931	3.38
44	B₂	3078	2915	29.82
45	B₂	3000	2841	11.07
46	B₂	1547	1465	11.86
47	B₂	1537	1455	0.66
48	B₂	1522	1442	1.21
49	B₂	1441	1365	8.48
50	B₂	1435	1359	48.18
51	B₂	1342	1270	16.02
52	B₂	1226	1161	233.78
53	B₂	1145	1084	1.57
54	B₂	1079	1022	0.01
55	B₂	916	867	2.21
56	B₂	522	495	5.37
57	B₂	251	238	0.80

Unscaled Zero Point Vibrational Energy (zpe) 43159.8 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 40872.4 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 M06-2X/6-31G*

A	B	C
0.45074	0.02674	0.02598

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.395
C2	0.000	1.171	-0.384
C3	0.000	-1.171	-0.384
C4	0.000	2.377	0.538
C5	0.000	-2.377	0.538
C6	0.000	3.687	-0.243
C7	0.000	-3.687	-0.243
H8	0.887	1.193	-1.040
H9	-0.887	1.193	-1.040
H10	-0.887	-1.193	-1.040
H11	0.887	-1.193	-1.040
H12	0.880	2.316	1.188
H13	-0.880	2.316	1.188
H14	-0.880	-2.316	1.188
H15	0.880	-2.316	1.188
H16	0.000	4.550	0.429
H17	-0.884	3.764	-0.885
H18	0.884	3.764	-0.885
H19	0.000	-4.550	0.429
H20	0.884	-3.764	-0.885
H21	-0.884	-3.764	-0.885

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		1.4067	1.4067	2.3809	2.3809	3.7424	3.7424	2.0667	2.0667	2.0667	2.0667	2.6015	2.6015	2.6015	2.6015	4.5497	4.0727	4.0727	4.5497	4.0727	4.0727
C2	1.4067		2.3422	1.5179	3.6656	2.5203	4.8606	1.1040	1.1040	2.6088	2.6088	2.1347	2.1347	3.9252	3.9252	3.4748	2.7848	2.7848	5.7781	5.0384	5.0384
C3	1.4067	2.3422		3.6656	1.5179	4.8606	2.5203	2.6088	2.6088	1.1040	1.1040	3.9252	3.9252	2.1347	2.1347	5.7781	5.0384	5.0384	3.4748	2.7848	2.7848
C4	2.3809	1.5179	3.6656		4.7532	1.5262	6.1142	2.1637	2.1637	4.0024	4.0024	1.0954	1.0954	4.8187	4.8187	2.1757	2.1752	2.1752	6.9270	6.3649	6.3649
C5	2.3809	3.6656	1.5179	4.7532		6.1142	1.5262	4.0024	4.0024	2.1637	2.1637	4.8187	4.8187	1.0954	1.0954	6.9270	6.3649	6.3649	2.1757	2.1752	2.1752
C6	3.7424	2.5203	4.8606	1.5262	6.1142		7.3750	2.7653	2.7653	5.0238	5.0238	2.1686	2.1686	6.2344	6.2344	1.0930	1.0952	1.0952	8.2644	7.5309	7.5309
C7	3.7424	4.8606	2.5203	6.1142	1.5262	7.3750		5.0238	5.0238	2.7653	2.7653	6.2344	6.2344	2.1686	2.1686	8.2644	7.5309	7.5309	1.0930	1.0952	1.0952
H8	2.0667	1.1040	2.6088	2.1637	4.0024	2.7653	5.0238		1.7747	2.9731	2.3853	2.4957	3.0580	4.5168	4.1568	3.7702	3.1263	2.5758	5.9932	4.9589	5.2659
H9	2.0667	1.1040	2.6088	2.1637	4.0024	2.7653	5.0238	1.7747		2.3853	2.9731	3.0580	2.4957	4.1568	4.5168	3.7702	2.5758	3.1263	5.9932	5.2659	4.9589
H10	2.0667	2.6088	1.1040	4.0024	2.1637	5.0238	2.7653	2.9731	2.3853		1.7747	4.5168	4.1568	2.4957	3.0580	5.9932	4.9589	5.2659	3.7702	3.1263	2.5758
H11	2.0667	2.6088	1.1040	4.0024	2.1637	5.0238	2.7653	2.3853	2.9731	1.7747		4.1568	4.5168	3.0580	2.4957	5.9932	5.2659	4.9589	3.7702	2.5758	3.1263
H12	2.6015	2.1347	3.9252	1.0954	4.8187	2.1686	6.2344	2.4957	3.0580	4.5168	4.1568		1.7597	4.9555	4.6326	2.5176	3.0829	2.5283	6.9635	6.4237	6.6616
H13	2.6015	2.1347	3.9252	1.0954	4.8187	2.1686	6.2344	3.0580	2.4957	4.1568	4.5168	1.7597		4.6326	4.9555	2.5176	2.5283	3.0829	6.9635	6.6616	6.4237
H14	2.6015	3.9252	2.1347	4.8187	1.0954	6.2344	2.1686	4.5168	4.1568	2.4957	3.0580	4.9555	4.6326		1.7597	6.9635	6.4237	6.6616	2.5176	3.0829	2.5283
H15	2.6015	3.9252	2.1347	4.8187	1.0954	6.2344	2.1686	4.1568	4.5168	3.0580	2.4957	4.6326	4.9555	1.7597		6.9635	6.6616	6.4237	2.5176	2.5283	3.0829
H16	4.5497	3.4748	5.7781	2.1757	6.9270	1.0930	8.2644	3.7702	3.7702	5.9932	5.9932	2.5176	2.5176	6.9635	6.9635		1.7677	1.7677	9.0991	8.4628	8.4628
H17	4.0727	2.7848	5.0384	2.1752	6.3649	1.0952	7.5309	3.1263	2.5758	4.9589	5.2659	3.0829	2.5283	6.4237	6.6616	1.7677		1.7687	8.4628	7.7326	7.5276
H18	4.0727	2.7848	5.0384	2.1752	6.3649	1.0952	7.5309	2.5758	3.1263	5.2659	4.9589	2.5283	3.0829	6.6616	6.4237	1.7677	1.7687		8.4628	7.5276	7.7326
H19	4.5497	5.7781	3.4748	6.9270	2.1757	8.2644	1.0930	5.9932	5.9932	3.7702	3.7702	6.9635	6.9635	2.5176	2.5176	9.0991	8.4628	8.4628		1.7677	1.7677
H20	4.0727	5.0384	2.7848	6.3649	2.1752	7.5309	1.0952	4.9589	5.2659	3.1263	2.5758	6.4237	6.6616	3.0829	2.5283	8.4628	7.7326	7.5276	1.7677		1.7687
H21	4.0727	5.0384	2.7848	6.3649	2.1752	7.5309	1.0952	5.2659	4.9589	2.5758	3.1263	6.6616	6.4237	2.5283	3.0829	8.4628	7.5276	7.7326	1.7677	1.7687

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	108.936	O1	C2	H8	110.223
O1	C2	H9	110.223	O1	C3	C5	108.936
O1	C3	H10	110.223	O1	C3	H11	110.223
C2	O1	C3	112.710	C2	C4	C6	111.777
C2	C4	H12	108.461	C2	C4	H13	108.461
C3	C5	C7	111.777	C3	C5	H14	108.461
C3	C5	H15	108.461	C4	C2	H8	110.230
C4	C2	H9	110.230	C4	C6	H16	111.263
C4	C6	H17	111.090	C4	C6	H18	111.090
C5	C3	H10	110.230	C5	C3	H11	110.230
C5	C7	H19	111.263	C5	C7	H20	111.090
C5	C7	H21	111.090	C6	C4	H12	110.551
C6	C4	H13	110.551	C7	C5	H14	110.551
C7	C5	H15	110.551	H8	C2	H9	106.988
H10	C3	H11	106.988	H12	C4	H13	106.878
H14	C5	H15	106.878	H16	C6	H17	107.768
H16	C6	H18	107.768	H17	C6	H18	107.695
H19	C7	H20	107.768	H19	C7	H21	107.768
H20	C7	H21	107.695

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.511
2	C	-0.011
3	C	-0.011
4	C	-0.309
5	C	-0.309
6	C	-0.492
7	C	-0.492
8	H	0.126
9	H	0.126
10	H	0.126
11	H	0.126
12	H	0.166
13	H	0.166
14	H	0.166
15	H	0.166
16	H	0.168
17	H	0.158
18	H	0.158
19	H	0.168
20	H	0.158
21	H	0.158

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	-0.936	0.936
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.897	0.000	0.000
y	0.000	-43.309	0.000
z	0.000	0.000	-47.026

Traceless
	x	y	z
x	-0.730	0.000	0.000
y	0.000	3.152	0.000
z	0.000	0.000	-2.422

Polar
3z²-r²	-4.844
x²-y²	-2.588
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	9.117	0.000	0.000
y	0.000	12.518	0.000
z	0.000	0.000	9.240

<r²> (average value of r²) Å²

<r²>	431.038
(<r²>)^1/2	20.761

Conformer 2 (C2)

Jump to S1C1

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-312.124702
Energy at 298.15K	-312.140406
HF Energy	-312.124702
Nuclear repulsion energy	326.786471

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3012	3.63
2	A	3157	2990	49.44
3	A	3130	2964	9.17
4	A	3089	2925	4.78
5	A	3085	2921	3.92
6	A	3048	2887	7.24
7	A	3014	2854	82.77
8	A	1563	1480	1.46
9	A	1541	1460	3.92
10	A	1528	1447	7.67
11	A	1510	1430	0.82
12	A	1479	1400	3.04
13	A	1441	1364	1.77
14	A	1396	1322	0.34
15	A	1330	1260	3.65
16	A	1287	1219	0.22
17	A	1202	1139	10.91
18	A	1165	1103	11.17
19	A	1112	1053	4.92
20	A	979	927	6.92
21	A	934	884	6.11
22	A	925	876	0.05
23	A	763	723	0.32
24	A	491	465	0.02
25	A	344	326	0.48
26	A	274	260	0.68
27	A	154	146	0.04
28	A	113	107	0.02
29	A	45	42	0.00
30	B	3180	3012	41.22
31	B	3157	2990	25.40
32	B	3130	2964	25.67
33	B	3089	2925	73.78
34	B	3084	2921	30.52
35	B	3046	2884	97.67
36	B	3006	2846	13.58
37	B	1543	1461	0.26
38	B	1539	1457	14.44
39	B	1526	1445	6.98
40	B	1510	1430	3.72
41	B	1442	1365	14.12
42	B	1423	1348	50.48
43	B	1391	1317	20.37
44	B	1322	1251	4.48
45	B	1298	1230	7.36
46	B	1225	1160	166.84
47	B	1198	1135	16.28
48	B	1126	1067	14.14
49	B	1045	989	22.93
50	B	946	895	1.42
51	B	905	857	0.36
52	B	795	752	2.66
53	B	507	480	1.09
54	B	328	310	0.66
55	B	227	215	2.79
56	B	154	146	3.84
57	B	65	61	1.42

Unscaled Zero Point Vibrational Energy (zpe) 43239.7 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 40948.0 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 M06-2X/6-31G*

A	B	C
0.17641	0.03816	0.03615

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.123
C2	0.023	1.173	0.901
C3	-0.023	-1.173	0.901
C4	0.000	2.372	-0.031
C5	0.000	-2.372	-0.031
C6	-1.256	2.401	-0.898
C7	1.256	-2.401	-0.898
H8	-0.854	1.196	1.572
H9	0.924	1.187	1.536
H10	0.854	-1.196	1.572
H11	-0.924	-1.187	1.536
H12	0.894	2.337	-0.664
H13	0.070	3.283	0.575
H14	-0.894	-2.337	-0.664
H15	-0.070	-3.283	0.575
H16	-1.259	3.268	-1.564
H17	-1.317	1.495	-1.505
H18	-2.156	2.450	-0.275
H19	1.259	-3.268	-1.564
H20	1.317	-1.495	-1.505
H21	2.156	-2.450	-0.275

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		1.4081	1.4081	2.3773	2.3773	2.8955	2.8955	2.0639	2.0641	2.0639	2.0641	2.6226	3.3151	2.6226	3.3151	3.8873	2.5730	3.2878	3.8873	2.5730	3.2878
C2	1.4081		2.3469	1.5189	3.6661	2.5256	4.1871	1.1041	1.1023	2.5991	2.6212	2.1357	2.1358	3.9509	4.4696	3.4799	2.7730	2.7858	5.2278	3.8191	4.3659
C3	1.4081	2.3469		3.6661	1.5189	4.1871	2.5256	2.5991	2.6212	1.1041	1.1023	3.9509	4.4696	2.1357	2.1358	5.2278	3.8191	4.3659	3.4799	2.7730	2.7858
C4	2.3773	1.5189	3.6661		4.7447	1.5263	5.0114	2.1635	2.1712	4.0041	3.9974	1.0958	1.0963	4.8348	5.6886	2.1769	2.1627	2.1712	5.9791	4.3435	5.2881
C5	2.3773	3.6661	1.5189	4.7447		5.0114	1.5263	4.0041	3.9974	2.1635	2.1712	4.8348	5.6886	1.0958	1.0963	5.9791	4.3435	5.2881	2.1769	2.1627	2.1712
C6	2.8955	2.5256	4.1871	1.5263	5.0114		5.4195	2.7768	3.4855	4.8467	4.3485	2.1635	2.1688	4.7574	5.9908	1.0935	1.0925	1.0956	6.2377	4.7085	5.9635
C7	2.8955	4.1871	2.5256	5.0114	1.5263	5.4195		4.8467	4.3485	2.7768	3.4855	4.7574	5.9908	2.1635	2.1688	6.2377	4.7085	5.9635	1.0935	1.0925	1.0956
H8	2.0639	1.1041	2.5991	2.1635	4.0041	2.7768	4.8467		1.7780	2.9397	2.3847	3.0583	2.4905	4.1811	4.6559	3.7802	3.1259	2.5840	5.8506	4.6287	5.0760
H9	2.0641	1.1023	2.6212	2.1712	3.9974	3.4855	4.3485	1.7780		2.3847	3.0082	2.4826	2.4594	4.5345	4.6794	4.3253	3.7903	3.7894	5.4381	4.0744	4.2459
H10	2.0639	2.5991	1.1041	4.0041	2.1635	4.8467	2.7768	2.9397	2.3847		1.7780	4.1811	4.6559	3.0583	2.4905	5.8506	4.6287	5.0760	3.7802	3.1259	2.5840
H11	2.0641	2.6212	1.1023	3.9974	2.1712	4.3485	3.4855	2.3847	3.0082	1.7780		4.5345	4.6794	2.4826	2.4594	5.4381	4.0744	4.2459	4.3253	3.7903	3.7894
H12	2.6226	2.1357	3.9509	1.0958	4.8348	2.1635	4.7574	3.0583	2.4826	4.1811	4.5345		1.7635	5.0038	5.8352	2.5128	2.5108	3.0767	5.6883	3.9460	4.9657
H13	3.3151	2.1358	4.4696	1.0963	5.6886	2.1688	5.9908	2.4905	2.4594	4.6559	4.6794	1.7635		5.8352	6.5684	2.5183	3.0736	2.5238	6.9937	5.3589	6.1602
H14	2.6226	3.9509	2.1357	4.8348	1.0958	4.7574	2.1635	4.1811	4.5345	3.0583	2.4826	5.0038	5.8352		1.7635	5.6883	3.9460	4.9657	2.5128	2.5108	3.0767
H15	3.3151	4.4696	2.1358	5.6886	1.0963	5.9908	2.1688	4.6559	4.6794	2.4905	2.4594	5.8352	6.5684	1.7635		6.9937	5.3589	6.1602	2.5183	3.0736	2.5238
H16	3.8873	3.4799	5.2278	2.1769	5.9791	1.0935	6.2377	3.7802	4.3253	5.8506	5.4381	2.5128	2.5183	5.6883	6.9937		1.7746	1.7707	7.0044	5.4156	6.7840
H17	2.5730	2.7730	3.8191	2.1627	4.3435	1.0925	4.7085	3.1259	3.7903	4.6287	4.0744	2.5108	3.0736	3.9460	5.3589	1.7746		1.7691	5.4156	3.9850	5.3982
H18	3.2878	2.7858	4.3659	2.1712	5.2881	1.0956	5.9635	2.5840	3.7894	5.0760	4.2459	3.0767	2.5238	4.9657	6.1602	1.7707	1.7691		6.7840	5.3982	6.5273
H19	3.8873	5.2278	3.4799	5.9791	2.1769	6.2377	1.0935	5.8506	5.4381	3.7802	4.3253	5.6883	6.9937	2.5128	2.5183	7.0044	5.4156	6.7840		1.7746	1.7707
H20	2.5730	3.8191	2.7730	4.3435	2.1627	4.7085	1.0925	4.6287	4.0744	3.1259	3.7903	3.9460	5.3589	2.5108	3.0736	5.4156	3.9850	5.3982	1.7746		1.7691
H21	3.2878	4.3659	2.7858	5.2881	2.1712	5.9635	1.0956	5.0760	4.2459	2.5840	3.7894	4.9657	6.1602	3.0767	2.5238	6.7840	5.3982	6.5273	1.7707	1.7691

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	108.565	O1	C2	H8	109.891
O1	C2	H9	110.018	O1	C3	C5	108.565
O1	C3	H10	109.891	O1	C3	H11	110.018
C2	O1	C3	112.892	C2	C4	C6	112.068
C2	C4	H12	108.450	C2	C4	H13	108.427
C3	C5	C7	112.068	C3	C5	H14	108.450
C3	C5	H15	108.427	C4	C2	H8	110.133
C4	C2	H9	110.854	C4	C6	H16	111.325
C4	C6	H17	110.251	C4	C6	H18	110.734
C5	C3	H10	110.133	C5	C3	H11	110.854
C5	C7	H19	111.325	C5	C7	H20	110.251
C5	C7	H21	110.734	C6	C4	H12	110.114
C6	C4	H13	110.507	C7	C5	H14	110.114
C7	C5	H15	110.507	H8	C2	H9	107.377
H10	C3	H11	107.377	H12	C4	H13	107.119
H14	C5	H15	107.119	H16	C6	H17	108.549
H16	C6	H18	107.969	H17	C6	H18	107.903
H19	C7	H20	108.549	H19	C7	H21	107.969
H20	C7	H21	107.903

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.503
2	C	-0.022
3	C	-0.022
4	C	-0.313
5	C	-0.313
6	C	-0.480
7	C	-0.480
8	H	0.126
9	H	0.134
10	H	0.126
11	H	0.134
12	H	0.164
13	H	0.152
14	H	0.164
15	H	0.152
16	H	0.158
17	H	0.181
18	H	0.150
19	H	0.158
20	H	0.181
21	H	0.150

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	0.979	0.979
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.724	0.321	0.000
y	0.321	-43.821	0.000
z	0.000	0.000	-45.560

Traceless
	x	y	z
x	-2.034	0.321	0.000
y	0.321	2.321	0.000
z	0.000	0.000	-0.287

Polar
3z²-r²	-0.574
x²-y²	-2.903
xy	0.321
xz	0.000
yz	0.000

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

	x	y	z
x	9.505	-0.476	0.000
y	-0.476	11.489	0.000
z	0.000	0.000	9.576

<r²> (average value of r²) Å²

<r²>	337.542
(<r²>)^1/2	18.372

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

using model chemistry: M06-2X/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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

using model chemistry: M06-2X/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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