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 CCD/6-31+G**

	hartrees
Energy at 0K	-311.380333
Energy at 298.15K	-311.395902
HF Energy	-310.239801
Nuclear repulsion energy	314.646406

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 CCD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	3007	47.90
2	A₁	3120	2940	45.41
3	A₁	3102	2923	23.28
4	A₁	3047	2872	89.81
5	A₁	1586	1494	0.36
6	A₁	1558	1468	6.85
7	A₁	1544	1455	0.01
8	A₁	1503	1416	0.05
9	A₁	1469	1384	1.57
10	A₁	1380	1300	1.72
11	A₁	1209	1139	3.20
12	A₁	1105	1041	8.32
13	A₁	1037	977	17.68
14	A₁	950	895	5.18
15	A₁	446	420	1.07
16	A₁	324	305	0.45
17	A₁	107	101	0.16
18	A₂	3186	3002	0.00
19	A₂	3163	2981	0.00
20	A₂	3082	2904	0.00
21	A₂	1548	1459	0.00
22	A₂	1342	1265	0.00
23	A₂	1296	1222	0.00
24	A₂	1209	1139	0.00
25	A₂	919	866	0.00
26	A₂	779	734	0.00
27	A₂	235	221	0.00
28	A₂	126	119	0.00
29	A₂	61	57	0.00
30	B₁	3186	3002	132.62
31	B₁	3163	2981	2.83
32	B₁	3081	2903	91.75
33	B₁	1548	1459	13.30
34	B₁	1347	1269	0.74
35	B₁	1306	1230	2.12
36	B₁	1235	1163	7.37
37	B₁	931	877	2.44
38	B₁	783	737	0.77
39	B₁	239	226	0.45
40	B₁	150	141	7.22
41	B₁	54	51	0.26
42	B₂	3191	3007	23.53
43	B₂	3120	2940	1.10
44	B₂	3102	2923	44.32
45	B₂	3038	2863	10.08
46	B₂	1571	1480	8.25
47	B₂	1556	1466	1.62
48	B₂	1544	1455	1.73
49	B₂	1469	1384	0.22
50	B₂	1459	1375	46.16
51	B₂	1363	1284	21.67
52	B₂	1205	1135	204.32
53	B₂	1159	1092	3.11
54	B₂	1087	1024	0.95
55	B₂	925	872	0.64
56	B₂	524	494	5.05
57	B₂	259	244	0.89

Unscaled Zero Point Vibrational Energy (zpe) 43607.0 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 41090.9 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 CCD/6-31+G**

A	B	C
0.45204	0.02653	0.02578

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

Geometric Data calculated at CCD/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.399
C2	0.000	1.180	-0.389
C3	0.000	-1.180	-0.389
C4	0.000	2.385	0.535
C5	0.000	-2.385	0.535
C6	0.000	3.702	-0.240
C7	0.000	-3.702	-0.240
H8	0.887	1.196	-1.038
H9	-0.887	1.196	-1.038
H10	-0.887	-1.196	-1.038
H11	0.887	-1.196	-1.038
H12	0.878	2.325	1.182
H13	-0.878	2.325	1.182
H14	-0.878	-2.325	1.182
H15	0.878	-2.325	1.182
H16	0.000	4.555	0.439
H17	-0.883	3.784	-0.878
H18	0.883	3.784	-0.878
H19	0.000	-4.555	0.439
H20	0.883	-3.784	-0.878
H21	-0.883	-3.784	-0.878

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		1.4194	1.4194	2.3887	2.3887	3.7572	3.7572	2.0696	2.0696	2.0696	2.0696	2.6060	2.6060	2.6060	2.6060	4.5551	4.0897	4.0897	4.5551	4.0897	4.0897
C2	1.4194		2.3607	1.5184	3.6831	2.5265	4.8850	1.0988	1.0988	2.6184	2.6184	2.1332	2.1332	3.9408	3.9408	3.4749	2.7920	2.7920	5.7948	5.0655	5.0655
C3	1.4194	2.3607		3.6831	1.5184	4.8850	2.5265	2.6184	2.6184	1.0988	1.0988	3.9408	3.9408	2.1332	2.1332	5.7948	5.0655	5.0655	3.4749	2.7920	2.7920
C4	2.3887	1.5184	3.6831		4.7697	1.5288	6.1365	2.1619	2.1619	4.0109	4.0109	1.0921	1.0921	4.8349	4.8349	2.1722	2.1753	2.1753	6.9404	6.3895	6.3895
C5	2.3887	3.6831	1.5184	4.7697		6.1365	1.5288	4.0109	4.0109	2.1619	2.1619	4.8349	4.8349	1.0921	1.0921	6.9404	6.3895	6.3895	2.1722	2.1753	2.1753
C6	3.7572	2.5265	4.8850	1.5288	6.1365		7.4048	2.7754	2.7754	5.0420	5.0420	2.1654	2.1654	6.2552	6.2552	1.0903	1.0919	1.0919	8.2853	7.5649	7.5649
C7	3.7572	4.8850	2.5265	6.1365	1.5288	7.4048		5.0420	5.0420	2.7754	2.7754	6.2552	6.2552	2.1654	2.1654	8.2853	7.5649	7.5649	1.0903	1.0919	1.0919
H8	2.0696	1.0988	2.6184	2.1619	4.0109	2.7754	5.0420		1.7734	2.9784	2.3929	2.4903	3.0524	4.5217	4.1630	3.7748	3.1386	2.5922	6.0040	4.9827	5.2876
H9	2.0696	1.0988	2.6184	2.1619	4.0109	2.7754	5.0420	1.7734		2.3929	2.9784	3.0524	2.4903	4.1630	4.5217	3.7748	2.5922	3.1386	6.0040	5.2876	4.9827
H10	2.0696	2.6184	1.0988	4.0109	2.1619	5.0420	2.7754	2.9784	2.3929		1.7734	4.5217	4.1630	2.4903	3.0524	6.0040	4.9827	5.2876	3.7748	3.1386	2.5922
H11	2.0696	2.6184	1.0988	4.0109	2.1619	5.0420	2.7754	2.3929	2.9784	1.7734		4.1630	4.5217	3.0524	2.4903	6.0040	5.2876	4.9827	3.7748	2.5922	3.1386
H12	2.6060	2.1332	3.9408	1.0921	4.8349	2.1654	6.2552	2.4903	3.0524	4.5217	4.1630		1.7566	4.9715	4.6509	2.5085	3.0771	2.5233	6.9758	6.4468	6.6830
H13	2.6060	2.1332	3.9408	1.0921	4.8349	2.1654	6.2552	3.0524	2.4903	4.1630	4.5217	1.7566		4.6509	4.9715	2.5085	2.5233	3.0771	6.9758	6.6830	6.4468
H14	2.6060	3.9408	2.1332	4.8349	1.0921	6.2552	2.1654	4.5217	4.1630	2.4903	3.0524	4.9715	4.6509		1.7566	6.9758	6.4468	6.6830	2.5085	3.0771	2.5233
H15	2.6060	3.9408	2.1332	4.8349	1.0921	6.2552	2.1654	4.1630	4.5217	3.0524	2.4903	4.6509	4.9715	1.7566		6.9758	6.6830	6.4468	2.5085	2.5233	3.0771
H16	4.5551	3.4749	5.7948	2.1722	6.9404	1.0903	8.2853	3.7748	3.7748	6.0040	6.0040	2.5085	2.5085	6.9758	6.9758		1.7632	1.7632	9.1098	8.4880	8.4880
H17	4.0897	2.7920	5.0655	2.1753	6.3895	1.0919	7.5649	3.1386	2.5922	4.9827	5.2876	3.0771	2.5233	6.4468	6.6830	1.7632		1.7656	8.4880	7.7706	7.5673
H18	4.0897	2.7920	5.0655	2.1753	6.3895	1.0919	7.5649	2.5922	3.1386	5.2876	4.9827	2.5233	3.0771	6.6830	6.4468	1.7632	1.7656		8.4880	7.5673	7.7706
H19	4.5551	5.7948	3.4749	6.9404	2.1722	8.2853	1.0903	6.0040	6.0040	3.7748	3.7748	6.9758	6.9758	2.5085	2.5085	9.1098	8.4880	8.4880		1.7632	1.7632
H20	4.0897	5.0655	2.7920	6.3895	2.1753	7.5649	1.0919	4.9827	5.2876	3.1386	2.5922	6.4468	6.6830	3.0771	2.5233	8.4880	7.7706	7.5673	1.7632		1.7656
H21	4.0897	5.0655	2.7920	6.3895	2.1753	7.5649	1.0919	5.2876	4.9827	2.5922	3.1386	6.6830	6.4468	2.5233	3.0771	8.4880	7.5673	7.7706	1.7632	1.7656

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	108.750	O1	C2	H8	109.887
O1	C2	H9	109.887	O1	C3	C5	108.750
O1	C3	H10	109.887	O1	C3	H11	109.887
C2	O1	C3	112.515	C2	C4	C6	112.016
C2	C4	H12	108.494	C2	C4	H13	108.494
C3	C5	C7	112.016	C3	C5	H14	108.494
C3	C5	H15	108.494	C4	C2	H8	110.356
C4	C2	H9	110.356	C4	C6	H16	110.960
C4	C6	H17	111.115	C4	C6	H18	111.115
C5	C3	H10	110.356	C5	C3	H11	110.356
C5	C7	H19	110.960	C5	C7	H20	111.115
C5	C7	H21	111.115	C6	C4	H12	110.309
C6	C4	H13	110.309	C7	C5	H14	110.309
C7	C5	H15	110.309	H8	C2	H9	107.600
H10	C3	H11	107.600	H12	C4	H13	107.065
H14	C5	H15	107.065	H16	C6	H17	107.804
H16	C6	H18	107.804	H17	C6	H18	107.892
H19	C7	H20	107.804	H19	C7	H21	107.804
H20	C7	H21	107.892

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at CCD/6-31+G**

	hartrees
Energy at 0K	-311.381261
Energy at 298.15K	-311.397073
HF Energy	-310.239642
Nuclear repulsion energy	325.184035

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 CCD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3022	9.55
2	A	3181	2998	59.31
3	A	3153	2971	11.32
4	A	3108	2929	3.19
5	A	3104	2925	14.88
6	A	3086	2908	2.59
7	A	3048	2873	97.61
8	A	1581	1490	1.00
9	A	1557	1467	5.18
10	A	1544	1455	4.91
11	A	1530	1441	0.39
12	A	1493	1407	2.02
13	A	1466	1381	1.20
14	A	1423	1341	0.34
15	A	1342	1265	2.06
16	A	1294	1219	0.03
17	A	1214	1144	8.35
18	A	1177	1109	8.06
19	A	1123	1058	7.17
20	A	982	925	9.65
21	A	943	889	5.28
22	A	930	876	0.63
23	A	771	726	0.64
24	A	490	461	0.00
25	A	337	317	0.34
26	A	273	258	0.37
27	A	164	155	0.08
28	A	113	106	0.06
29	A	41	38	0.00
30	B	3207	3022	49.08
31	B	3181	2998	37.75
32	B	3153	2971	32.16
33	B	3107	2928	63.63
34	B	3104	2925	88.44
35	B	3084	2906	69.02
36	B	3039	2864	9.72
37	B	1566	1475	3.51
38	B	1556	1466	9.25
39	B	1544	1455	8.22
40	B	1529	1441	3.28
41	B	1467	1382	10.50
42	B	1442	1359	36.65
43	B	1416	1334	28.21
44	B	1335	1258	2.07
45	B	1307	1231	6.10
46	B	1218	1148	34.14
47	B	1205	1136	126.45
48	B	1143	1077	11.46
49	B	1057	996	29.08
50	B	958	903	1.17
51	B	907	854	0.07
52	B	804	758	0.67
53	B	508	479	1.81
54	B	326	308	0.44
55	B	227	214	1.90
56	B	162	153	5.74
57	B	77	73	2.02

Unscaled Zero Point Vibrational Energy (zpe) 43651.0 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 41132.4 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 CCD/6-31+G**

A	B	C
0.17827	0.03724	0.03531

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

Geometric Data calculated at CCD/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.113
C2	0.009	1.182	0.900
C3	-0.009	-1.182	0.900
C4	0.000	2.385	-0.028
C5	0.000	-2.385	-0.028
C6	-1.256	2.459	-0.895
C7	1.256	-2.459	-0.895
H8	-0.873	1.198	1.556
H9	0.902	1.195	1.539
H10	0.873	-1.198	1.556
H11	-0.902	-1.195	1.539
H12	0.891	2.340	-0.660
H13	0.087	3.286	0.586
H14	-0.891	-2.340	-0.660
H15	-0.087	-3.286	0.586
H16	-1.235	3.340	-1.537
H17	-1.341	1.575	-1.526
H18	-2.152	2.518	-0.272
H19	1.235	-3.340	-1.537
H20	1.341	-1.575	-1.526
H21	2.152	-2.518	-0.272

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		1.4201	1.4201	2.3889	2.3889	2.9391	2.9391	2.0686	2.0673	2.0686	2.0673	2.6207	3.3209	2.6207	3.3209	3.9248	2.6392	3.3351	3.9248	2.6392	3.3351
C2	1.4201		2.3640	1.5193	3.6855	2.5401	4.2462	1.0993	1.0978	2.6154	2.6243	2.1337	2.1287	3.9559	4.4799	3.4849	2.8041	2.7987	5.2812	3.9065	4.4340
C3	1.4201	2.3640		3.6855	1.5193	4.2462	2.5401	2.6154	2.6243	1.0993	1.0978	3.9559	4.4799	2.1337	2.1287	5.2812	3.9065	4.4340	3.4849	2.8041	2.7987
C4	2.3889	1.5193	3.6855		4.7694	1.5279	5.0781	2.1632	2.1643	4.0133	4.0102	1.0929	1.0941	4.8496	5.7044	2.1712	2.1673	2.1703	6.0477	4.4409	5.3602
C5	2.3889	3.6855	1.5193	4.7694		5.0781	1.5279	4.0133	4.0102	2.1632	2.1643	4.8496	5.7044	1.0929	1.0941	6.0477	4.4409	5.3602	2.1712	2.1673	2.1703
C6	2.9391	2.5401	4.2462	1.5279	5.0781		5.5221	2.7821	3.4894	4.8897	4.4039	2.1632	2.1634	4.8186	6.0465	1.0910	1.0892	1.0925	6.3439	4.8390	6.0644
C7	2.9391	4.2462	2.5401	5.0781	1.5279	5.5221		4.8897	4.4039	2.7821	3.4894	4.8186	6.0465	2.1632	2.1634	6.3439	4.8390	6.0644	1.0910	1.0892	1.0925
H8	2.0686	1.0993	2.6154	2.1632	4.0133	2.7821	4.8897		1.7751	2.9648	2.3931	3.0537	2.4942	4.1748	4.6545	3.7795	3.1397	2.5926	5.8825	4.6999	5.1290
H9	2.0673	1.0978	2.6243	2.1643	4.0102	3.4894	4.4039	1.7751		2.3931	2.9941	2.4791	2.4382	4.5327	4.6864	4.3160	3.8167	3.7895	5.4897	4.1542	4.3164
H10	2.0686	2.6154	1.0993	4.0133	2.1632	4.8897	2.7821	2.9648	2.3931		1.7751	4.1748	4.6545	3.0537	2.4942	5.8825	4.6999	5.1290	3.7795	3.1397	2.5926
H11	2.0673	2.6243	1.0978	4.0102	2.1643	4.4039	3.4894	2.3931	2.9941	1.7751		4.5327	4.6864	2.4791	2.4382	5.4897	4.1542	4.3164	4.3160	3.8167	3.7895
H12	2.6207	2.1337	3.9559	1.0929	4.8496	2.1632	4.8186	3.0537	2.4791	4.1748	4.5327		1.7587	5.0082	5.8449	2.5075	2.5133	3.0729	5.7581	4.0353	5.0347
H13	3.3209	2.1287	4.4799	1.0941	5.7044	2.1634	6.0465	2.4942	2.4382	4.6545	4.6864	1.7587		5.8449	6.5741	2.5013	3.0701	2.5178	7.0520	5.4464	6.2204
H14	2.6207	3.9559	2.1337	4.8496	1.0929	4.8186	2.1632	4.1748	4.5327	3.0537	2.4791	5.0082	5.8449		1.7587	5.7581	4.0353	5.0347	2.5075	2.5133	3.0729
H15	3.3209	4.4799	2.1287	5.7044	1.0941	6.0465	2.1634	4.6545	4.6864	2.4942	2.4382	5.8449	6.5741	1.7587		7.0520	5.4464	6.2204	2.5013	3.0701	2.5178
H16	3.9248	3.4849	5.2812	2.1712	6.0477	1.0910	6.3439	3.7795	4.3160	5.8825	5.4897	2.5075	2.5013	5.7581	7.0520		1.7683	1.7653	7.1223	5.5494	6.8844
H17	2.6392	2.8041	3.9065	2.1673	4.4409	1.0892	4.8390	3.1397	3.8167	4.6999	4.1542	2.5133	3.0701	4.0353	5.4464	1.7683		1.7661	5.5494	4.1374	5.5255
H18	3.3351	2.7987	4.4340	2.1703	5.3602	1.0925	6.0644	2.5926	3.7895	5.1290	4.3164	3.0729	2.5178	5.0347	6.2204	1.7653	1.7661		6.8844	5.5255	6.6256
H19	3.9248	5.2812	3.4849	6.0477	2.1712	6.3439	1.0910	5.8825	5.4897	3.7795	4.3160	5.7581	7.0520	2.5075	2.5013	7.1223	5.5494	6.8844		1.7683	1.7653
H20	2.6392	3.9065	2.8041	4.4409	2.1673	4.8390	1.0892	4.6999	4.1542	3.1397	3.8167	4.0353	5.4464	2.5133	3.0701	5.5494	4.1374	5.5255	1.7683		1.7661
H21	3.3351	4.4340	2.7987	5.3602	2.1703	6.0644	1.0925	5.1290	4.3164	2.5926	3.7895	5.0347	6.2204	3.0729	2.5178	6.8844	5.5255	6.6256	1.7653	1.7661

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	108.674	O1	C2	H8	109.732
O1	C2	H9	109.723	O1	C3	C5	108.674
O1	C3	H10	109.732	O1	C3	H11	109.723
C2	O1	C3	112.678	C2	C4	C6	112.933
C2	C4	H12	108.428	C2	C4	H13	107.974
C3	C5	C7	112.933	C3	C5	H14	108.428
C3	C5	H15	107.974	C4	C2	H8	110.369
C4	C2	H9	110.546	C4	C6	H16	110.904
C4	C6	H17	110.692	C4	C6	H18	110.740
C5	C3	H10	110.369	C5	C3	H11	110.546
C5	C7	H19	110.904	C5	C7	H20	110.692
C5	C7	H21	110.740	C6	C4	H12	110.149
C6	C4	H13	110.096	C7	C5	H14	110.149
C7	C5	H15	110.096	H8	C2	H9	107.789
H10	C3	H11	107.789	H12	C4	H13	107.060
H14	C5	H15	107.060	H16	C6	H17	108.403
H16	C6	H18	107.899	H17	C6	H18	108.096
H19	C7	H20	108.403	H19	C7	H21	107.899
H20	C7	H21	108.096

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/6-31+G**

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: CCD/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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