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 HF/3-21G*

	hartrees
Energy at 0K	-308.501521
Energy at 298.15K	-308.517408
HF Energy	-308.501521
Nuclear repulsion energy	313.428784

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	2942	63.11
2	A₁	3229	2915	22.66
3	A₁	3193	2882	26.38
4	A₁	3168	2860	60.78
5	A₁	1711	1545	0.18
6	A₁	1676	1512	9.22
7	A₁	1663	1501	3.54
8	A₁	1594	1438	0.07
9	A₁	1572	1419	5.11
10	A₁	1479	1335	0.39
11	A₁	1260	1137	0.15
12	A₁	1094	987	4.08
13	A₁	1029	929	21.50
14	A₁	981	886	4.05
15	A₁	453	409	1.39
16	A₁	332	300	0.11
17	A₁	106	96	0.31
18	A₂	3277	2958	0.00
19	A₂	3238	2923	0.00
20	A₂	3187	2877	0.00
21	A₂	1675	1512	0.00
22	A₂	1457	1315	0.00
23	A₂	1394	1258	0.00
24	A₂	1285	1160	0.00
25	A₂	998	901	0.00
26	A₂	844	762	0.00
27	A₂	251	227	0.00
28	A₂	141	128	0.00
29	A₂	80	72	0.00
30	B₁	3278	2958	119.19
31	B₁	3238	2923	20.10
32	B₁	3192	2881	92.72
33	B₁	1675	1512	17.52
34	B₁	1459	1317	0.00
35	B₁	1398	1262	2.91
36	B₁	1307	1180	5.31
37	B₁	1012	914	4.75
38	B₁	846	764	4.94
39	B₁	252	227	0.24
40	B₁	170	154	10.06
41	B₁	52	47	0.75
42	B₂	3259	2942	19.11
43	B₂	3229	2914	6.01
44	B₂	3193	2882	41.04
45	B₂	3159	2851	4.51
46	B₂	1696	1531	10.27
47	B₂	1675	1512	2.05
48	B₂	1661	1500	1.26
49	B₂	1577	1423	16.73
50	B₂	1526	1378	51.32
51	B₂	1465	1322	13.75
52	B₂	1236	1116	237.63
53	B₂	1223	1104	0.01
54	B₂	1071	967	0.15
55	B₂	949	856	4.50
56	B₂	533	481	7.38
57	B₂	267	241	2.16

Unscaled Zero Point Vibrational Energy (zpe) 45611.6 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 41169.0 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 HF/3-21G*

A	B	C
0.45481	0.02621	0.02548

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

Geometric Data calculated at HF/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.318
C2	0.000	1.215	-0.447
C3	0.000	-1.215	-0.447
C4	0.000	2.373	0.547
C5	0.000	-2.373	0.547
C6	0.000	3.735	-0.169
C7	0.000	-3.735	-0.169
H8	0.879	1.262	-1.084
H9	-0.879	1.262	-1.084
H10	-0.879	-1.262	-1.084
H11	0.879	-1.262	-1.084
H12	0.874	2.276	1.179
H13	-0.874	2.276	1.179
H14	-0.874	-2.276	1.179
H15	0.874	-2.276	1.179
H16	0.000	4.548	0.548
H17	-0.879	3.842	-0.797
H18	0.879	3.842	-0.797
H19	0.000	-4.548	0.548
H20	0.879	-3.842	-0.797
H21	-0.879	-3.842	-0.797

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		1.4351	1.4351	2.3838	2.3838	3.7667	3.7667	2.0813	2.0813	2.0813	2.0813	2.5855	2.5855	2.5855	2.5855	4.5535	4.0954	4.0954	4.5535	4.0954	4.0954
C2	1.4351		2.4291	1.5262	3.7224	2.5359	4.9575	1.0871	1.0871	2.7045	2.7045	2.1294	2.1294	3.9484	3.9484	3.4784	2.7923	2.7923	5.8474	5.1440	5.1440
C3	1.4351	2.4291		3.7224	1.5262	4.9575	2.5359	2.7045	2.7045	1.0871	1.0871	3.9484	3.9484	2.1294	2.1294	5.8474	5.1440	5.1440	3.4784	2.7923	2.7923
C4	2.3838	1.5262	3.7224		4.7455	1.5392	6.1498	2.1604	2.1604	4.0802	4.0802	1.0829	1.0829	4.7720	4.7720	2.1749	2.1761	2.1761	6.9204	6.4185	6.4185
C5	2.3838	3.7224	1.5262	4.7455		6.1498	1.5392	4.0802	4.0802	2.1604	2.1604	4.7720	4.7720	1.0829	1.0829	6.9204	6.4185	6.4185	2.1749	2.1761	2.1761
C6	3.7667	2.5359	4.9575	1.5392	6.1498		7.4703	2.7794	2.7794	5.1562	5.1562	2.1707	2.1707	6.2220	6.2220	1.0837	1.0852	1.0852	8.3138	7.6534	7.6534
C7	3.7667	4.9575	2.5359	6.1498	1.5392	7.4703		5.1562	5.1562	2.7794	2.7794	6.2220	6.2220	2.1707	2.1707	8.3138	7.6534	7.6534	1.0837	1.0852	1.0852
H8	2.0813	1.0871	2.7045	2.1604	4.0802	2.7794	5.1562		1.7587	3.0769	2.5248	2.4800	3.0371	4.5514	4.2002	3.7723	3.1349	2.5953	6.0987	5.1122	5.4062
H9	2.0813	1.0871	2.7045	2.1604	4.0802	2.7794	5.1562	1.7587		2.5248	3.0769	3.0371	2.4800	4.2002	4.5514	3.7723	2.5953	3.1349	6.0987	5.4062	5.1122
H10	2.0813	2.7045	1.0871	4.0802	2.1604	5.1562	2.7794	3.0769	2.5248		1.7587	4.5514	4.2002	2.4800	3.0371	6.0987	5.1122	5.4062	3.7723	3.1349	2.5953
H11	2.0813	2.7045	1.0871	4.0802	2.1604	5.1562	2.7794	2.5248	3.0769	1.7587		4.2002	4.5514	3.0371	2.4800	6.0987	5.4062	5.1122	3.7723	2.5953	3.1349
H12	2.5855	2.1294	3.9484	1.0829	4.7720	2.1707	6.2220	2.4800	3.0371	4.5514	4.2002		1.7476	4.8754	4.5515	2.5147	3.0706	2.5211	6.9080	6.4286	6.6633
H13	2.5855	2.1294	3.9484	1.0829	4.7720	2.1707	6.2220	3.0371	2.4800	4.2002	4.5514	1.7476		4.5515	4.8754	2.5147	2.5211	3.0706	6.9080	6.6633	6.4286
H14	2.5855	3.9484	2.1294	4.7720	1.0829	6.2220	2.1707	4.5514	4.2002	2.4800	3.0371	4.8754	4.5515		1.7476	6.9080	6.4286	6.6633	2.5147	3.0706	2.5211
H15	2.5855	3.9484	2.1294	4.7720	1.0829	6.2220	2.1707	4.2002	4.5514	3.0371	2.4800	4.5515	4.8754	1.7476		6.9080	6.6633	6.4286	2.5147	2.5211	3.0706
H16	4.5535	3.4784	5.8474	2.1749	6.9204	1.0837	8.3138	3.7723	3.7723	6.0987	6.0987	2.5147	2.5147	6.9080	6.9080		1.7546	1.7546	9.0953	8.5417	8.5417
H17	4.0954	2.7923	5.1440	2.1761	6.4185	1.0852	7.6534	3.1349	2.5953	5.1122	5.4062	3.0706	2.5211	6.4286	6.6633	1.7546		1.7581	8.5417	7.8820	7.6834
H18	4.0954	2.7923	5.1440	2.1761	6.4185	1.0852	7.6534	2.5953	3.1349	5.4062	5.1122	2.5211	3.0706	6.6633	6.4286	1.7546	1.7581		8.5417	7.6834	7.8820
H19	4.5535	5.8474	3.4784	6.9204	2.1749	8.3138	1.0837	6.0987	6.0987	3.7723	3.7723	6.9080	6.9080	2.5147	2.5147	9.0953	8.5417	8.5417		1.7546	1.7546
H20	4.0954	5.1440	2.7923	6.4185	2.1761	7.6534	1.0852	5.1122	5.4062	3.1349	2.5953	6.4286	6.6633	3.0706	2.5211	8.5417	7.8820	7.6834	1.7546		1.7581
H21	4.0954	5.1440	2.7923	6.4185	2.1761	7.6534	1.0852	5.4062	5.1122	2.5953	3.1349	6.6633	6.4286	2.5211	3.0706	8.5417	7.6834	7.8820	1.7546	1.7581

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	107.178	O1	C2	H8	110.459
O1	C2	H9	110.459	O1	C3	C5	107.178
O1	C3	H10	110.459	O1	C3	H11	110.459
C2	O1	C3	115.626	C2	C4	C6	111.635
C2	C4	H12	108.194	C2	C4	H13	108.194
C3	C5	C7	111.635	C3	C5	H14	108.194
C3	C5	H15	108.194	C4	C2	H8	110.391
C4	C2	H9	110.391	C4	C6	H16	110.835
C4	C6	H17	110.848	C4	C6	H18	110.848
C5	C3	H10	110.391	C5	C3	H11	110.391
C5	C7	H19	110.835	C5	C7	H20	110.848
C5	C7	H21	110.848	C6	C4	H12	110.548
C6	C4	H13	110.548	C7	C5	H14	110.548
C7	C5	H15	110.548	H8	C2	H9	107.979
H10	C3	H11	107.979	H12	C4	H13	107.586
H14	C5	H15	107.586	H16	C6	H17	107.994
H16	C6	H18	107.994	H17	C6	H18	108.207
H19	C7	H20	107.994	H19	C7	H21	107.994
H20	C7	H21	108.207

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.661
2	C	-0.030
3	C	-0.030
4	C	-0.455
5	C	-0.455
6	C	-0.601
7	C	-0.601
8	H	0.180
9	H	0.180
10	H	0.180
11	H	0.180
12	H	0.225
13	H	0.225
14	H	0.225
15	H	0.225
16	H	0.209
17	H	0.198
18	H	0.198
19	H	0.209
20	H	0.198
21	H	0.198

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	-1.368	1.368
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.549	0.000	0.000
y	0.000	-43.984	0.000
z	0.000	0.000	-47.275

Traceless
	x	y	z
x	-0.920	0.000	0.000
y	0.000	2.929	0.000
z	0.000	0.000	-2.008

Polar
3z²-r²	-4.017
x²-y²	-2.566
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	8.319	0.000	0.000
y	0.000	11.544	0.000
z	0.000	0.000	8.427

<r²> (average value of r²) Å²

<r²>	438.635
(<r²>)^1/2	20.944

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-308.503662
Energy at 298.15K	-308.519854
HF Energy	-308.503662
Nuclear repulsion energy	326.208398

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	2978	7.29
2	A	3262	2944	58.13
3	A	3243	2927	10.75
4	A	3216	2903	13.40
5	A	3197	2886	6.15
6	A	3193	2882	0.03
7	A	3172	2863	76.61
8	A	1709	1543	0.88
9	A	1684	1520	6.35
10	A	1668	1506	7.99
11	A	1647	1487	0.43
12	A	1592	1437	3.83
13	A	1563	1410	3.19
14	A	1518	1370	0.00
15	A	1447	1306	1.24
16	A	1391	1255	0.05
17	A	1285	1160	2.47
18	A	1242	1121	9.89
19	A	1118	1009	3.18
20	A	1037	936	0.00
21	A	1007	909	16.09
22	A	930	840	0.64
23	A	822	742	1.22
24	A	509	460	0.08
25	A	364	328	1.09
26	A	287	259	0.87
27	A	174	157	0.12
28	A	125	112	0.02
29	A	51	46	0.00
30	B	3300	2978	39.87
31	B	3262	2944	51.94
32	B	3242	2926	31.47
33	B	3216	2902	77.75
34	B	3199	2888	133.53
35	B	3196	2884	0.52
36	B	3163	2855	2.04
37	B	1692	1528	8.33
38	B	1683	1519	6.79
39	B	1668	1505	5.32
40	B	1647	1487	5.87
41	B	1567	1415	17.38
42	B	1522	1374	46.85
43	B	1516	1368	17.59
44	B	1437	1297	0.19
45	B	1396	1260	6.18
46	B	1289	1164	4.79
47	B	1248	1126	98.88
48	B	1198	1081	118.15
49	B	1088	982	17.74
50	B	1031	931	0.86
51	B	910	821	0.58
52	B	867	783	5.77
53	B	531	480	1.68
54	B	342	309	1.54
55	B	254	229	5.90
56	B	189	171	8.12
57	B	73	66	2.64

Unscaled Zero Point Vibrational Energy (zpe) 45738.1 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 41283.2 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 HF/3-21G*

A	B	C
0.16821	0.03876	0.03655

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

Geometric Data calculated at HF/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.175
C2	0.028	1.216	0.938
C3	-0.028	-1.216	0.938
C4	0.000	2.371	-0.061
C5	0.000	-2.371	-0.061
C6	-1.276	2.328	-0.919
C7	1.276	-2.328	-0.919
H8	-0.835	1.267	1.597
H9	0.925	1.254	1.550
H10	0.835	-1.267	1.597
H11	-0.925	-1.254	1.550
H12	0.873	2.287	-0.697
H13	0.064	3.310	0.479
H14	-0.873	-2.287	-0.697
H15	-0.064	-3.310	0.479
H16	-1.267	3.108	-1.672
H17	-1.343	1.366	-1.407
H18	-2.157	2.463	-0.300
H19	1.267	-3.108	-1.672
H20	1.343	-1.366	-1.407
H21	2.157	-2.463	-0.300

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		1.4363	1.4363	2.3829	2.3829	2.8708	2.8708	2.0798	2.0785	2.0798	2.0785	2.5987	3.3248	2.5987	3.3248	3.8305	2.4837	3.3082	3.8305	2.4837	3.3082
C2	1.4363		2.4331	1.5272	3.7241	2.5267	4.1912	1.0869	1.0864	2.6927	2.7176	2.1294	2.1439	3.9698	4.5506	3.4738	2.7203	2.8037	5.2005	3.7275	4.4277
C3	1.4363	2.4331		3.7241	1.5272	4.1912	2.5267	2.6927	2.7176	1.0869	1.0864	3.9698	4.5506	2.1294	2.1439	5.2005	3.7275	4.4277	3.4738	2.7203	2.8037
C4	2.3829	1.5272	3.7241		4.7426	1.5383	4.9441	2.1601	2.1672	4.0841	4.0736	1.0833	1.0850	4.7822	5.7074	2.1781	2.1510	2.1719	5.8499	4.1928	5.2992
C5	2.3829	3.7241	1.5272	4.7426		4.9441	1.5383	4.0841	4.0736	2.1601	2.1672	4.7822	5.7074	1.0833	1.0850	5.8499	4.1928	5.2992	2.1781	2.1510	2.1719
C6	2.8708	2.5267	4.1912	1.5383	4.9441		5.3083	2.7665	3.4772	4.8689	4.3647	2.1602	2.1719	4.6378	5.9337	1.0841	1.0806	1.0855	6.0475	4.5532	5.9258
C7	2.8708	4.1912	2.5267	4.9441	1.5383	5.3083		4.8689	4.3647	2.7665	3.4772	4.6378	5.9337	2.1602	2.1719	6.0475	4.5532	5.9258	1.0841	1.0806	1.0855
H8	2.0798	1.0869	2.6927	2.1601	4.0841	2.7665	4.8689		1.7602	3.0341	2.5230	3.0366	2.4969	4.2303	4.7740	3.7769	3.0485	2.6037	5.8516	4.5493	5.1441
H9	2.0785	1.0864	2.7176	2.1672	4.0736	3.4772	4.3647	1.7602		2.5230	3.1165	2.4735	2.4725	4.5631	4.7915	4.3151	3.7279	3.7921	5.4338	3.9727	4.3314
H10	2.0798	2.6927	1.0869	4.0841	2.1601	4.8689	2.7665	3.0341	2.5230		1.7602	4.2303	4.7740	3.0366	2.4969	5.8516	4.5493	5.1441	3.7769	3.0485	2.6037
H11	2.0785	2.7176	1.0864	4.0736	2.1672	4.3647	3.4772	2.5230	3.1165	1.7602		4.5631	4.7915	2.4735	2.4725	5.4338	3.9727	4.3314	4.3151	3.7279	3.7921
H12	2.5987	2.1294	3.9698	1.0833	4.7822	2.1602	4.6378	3.0366	2.4735	4.2303	4.5631		1.7560	4.8964	5.7960	2.4903	2.5024	3.0604	5.4966	3.7508	4.9369
H13	3.3248	2.1439	4.5506	1.0850	5.7074	2.1719	5.9337	2.4969	2.4725	4.7740	4.7915	1.7560		5.7960	6.6216	2.5380	3.0528	2.5015	6.8749	5.2015	6.1902
H14	2.5987	3.9698	2.1294	4.7822	1.0833	4.6378	2.1602	4.2303	4.5631	3.0366	2.4735	4.8964	5.7960		1.7560	5.4966	3.7508	4.9369	2.4903	2.5024	3.0604
H15	3.3248	4.5506	2.1439	5.7074	1.0850	5.9337	2.1719	4.7740	4.7915	2.4969	2.4725	5.7960	6.6216	1.7560		6.8749	5.2015	6.1902	2.5380	3.0528	2.5015
H16	3.8305	3.4738	5.2005	2.1781	5.8499	1.0841	6.0475	3.7769	4.3151	5.8516	5.4338	2.4903	2.5380	5.4966	6.8749		1.7639	1.7578	6.7119	5.1854	6.6811
H17	2.4837	2.7203	3.7275	2.1510	4.1928	1.0806	4.5532	3.0485	3.7279	4.5493	3.9727	2.5024	3.0528	3.7508	5.2015	1.7639		1.7586	5.1854	3.8300	5.3037
H18	3.3082	2.8037	4.4277	2.1719	5.2992	1.0855	5.9258	2.6037	3.7921	5.1441	4.3314	3.0604	2.5015	4.9369	6.1902	1.7578	1.7586		6.6811	5.3037	6.5479
H19	3.8305	5.2005	3.4738	5.8499	2.1781	6.0475	1.0841	5.8516	5.4338	3.7769	4.3151	5.4966	6.8749	2.4903	2.5380	6.7119	5.1854	6.6811		1.7639	1.7578
H20	2.4837	3.7275	2.7203	4.1928	2.1510	4.5532	1.0806	4.5493	3.9727	3.0485	3.7279	3.7508	5.2015	2.5024	3.0528	5.1854	3.8300	5.3037	1.7639		1.7586
H21	3.3082	4.4277	2.8037	5.2992	2.1719	5.9258	1.0855	5.1441	4.3314	2.6037	3.7921	4.9369	6.1902	3.0604	2.5015	6.6811	5.3037	6.5479	1.7578	1.7586

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	107.002	O1	C2	H8	110.261
O1	C2	H9	110.186	O1	C3	C5	107.002
O1	C3	H10	110.261	O1	C3	H11	110.186
C2	O1	C3	115.771	C2	C4	C6	111.021
C2	C4	H12	108.107	C2	C4	H13	109.144
C3	C5	C7	111.021	C3	C5	H14	108.107
C3	C5	H15	109.144	C4	C2	H8	110.309
C4	C2	H9	110.911	C4	C6	H16	111.126
C4	C6	H17	109.188	C4	C6	H18	110.554
C5	C3	H10	110.309	C5	C3	H11	110.911
C5	C7	H19	111.126	C5	C7	H20	109.188
C5	C7	H21	110.554	C6	C4	H12	109.752
C6	C4	H13	110.580	C7	C5	H14	109.752
C7	C5	H15	110.580	H8	C2	H9	108.184
H10	C3	H11	108.184	H12	C4	H13	108.157
H14	C5	H15	108.157	H16	C6	H17	109.135
H16	C6	H18	108.226	H17	C6	H18	108.560
H19	C7	H20	109.135	H19	C7	H21	108.226
H20	C7	H21	108.560

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.656
2	C	-0.039
3	C	-0.039
4	C	-0.457
5	C	-0.457
6	C	-0.585
7	C	-0.585
8	H	0.182
9	H	0.187
10	H	0.182
11	H	0.187
12	H	0.224
13	H	0.200
14	H	0.224
15	H	0.200
16	H	0.194
17	H	0.233
18	H	0.189
19	H	0.194
20	H	0.233
21	H	0.189

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	1.459	1.459
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.403	0.518	0.000
y	0.518	-44.675	0.000
z	0.000	0.000	-45.493

Traceless
	x	y	z
x	-2.319	0.518	0.000
y	0.518	1.773	0.000
z	0.000	0.000	0.546

Polar
3z²-r²	1.092
x²-y²	-2.728
xy	0.518
xz	0.000
yz	0.000

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

	x	y	z
x	8.662	-0.426	0.000
y	-0.426	10.498	0.000
z	0.000	0.000	8.764

<r²> (average value of r²) Å²

<r²>	335.143
(<r²>)^1/2	18.307

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

using model chemistry: HF/3-21G*

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: HF/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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