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/6-31G

	hartrees
Energy at 0K	-310.827473
Energy at 298.15K	-310.842970
HF Energy	-310.075531
Nuclear repulsion energy	309.370558

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3095	2970	54.41
2	A₁	3034	2911	38.61
3	A₁	3013	2891	19.58
4	A₁	2966	2846	66.98
5	A₁	1587	1522	0.56
6	A₁	1562	1499	8.47
7	A₁	1552	1489	0.00
8	A₁	1483	1423	0.24
9	A₁	1469	1410	2.80
10	A₁	1386	1330	0.56
11	A₁	1192	1144	0.03
12	A₁	1076	1032	1.28
13	A₁	962	923	6.88
14	A₁	939	901	13.50
15	A₁	434	416	1.11
16	A₁	315	302	0.19
17	A₁	103	99	0.27
18	A₂	3091	2965	0.00
19	A₂	3067	2943	0.00
20	A₂	2995	2874	0.00
21	A₂	1555	1492	0.00
22	A₂	1344	1289	0.00
23	A₂	1297	1245	0.00
24	A₂	1198	1149	0.00
25	A₂	929	892	0.00
26	A₂	787	755	0.00
27	A₂	235	226	0.00
28	A₂	129	123	0.00
29	A₂	69	66	0.00
30	B₁	3091	2966	148.38
31	B₁	3067	2943	0.47
32	B₁	2997	2875	90.93
33	B₁	1555	1492	13.69
34	B₁	1346	1291	0.01
35	B₁	1300	1247	0.69
36	B₁	1223	1173	7.18
37	B₁	940	902	3.07
38	B₁	789	757	2.73
39	B₁	236	226	0.23
40	B₁	151	145	9.49
41	B₁	50	48	0.58
42	B₂	3095	2969	22.59
43	B₂	3033	2910	1.90
44	B₂	3013	2891	40.34
45	B₂	2960	2840	5.81
46	B₂	1575	1512	5.97
47	B₂	1559	1496	0.00
48	B₂	1551	1488	5.27
49	B₂	1475	1415	8.57
50	B₂	1437	1378	25.39
51	B₂	1366	1311	21.02
52	B₂	1157	1110	0.70
53	B₂	1120	1074	151.82
54	B₂	1063	1020	2.04
55	B₂	912	875	1.05
56	B₂	510	489	6.64
57	B₂	255	245	1.65

Unscaled Zero Point Vibrational Energy (zpe) 42843.4 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 41108.2 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 CCD/6-31G

A	B	C
0.44426	0.02555	0.02485

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

Geometric Data calculated at CCD/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.365
C2	0.000	1.226	-0.434
C3	0.000	-1.226	-0.434
C4	0.000	2.413	0.539
C5	0.000	-2.413	0.539
C6	0.000	3.778	-0.194
C7	0.000	-3.778	-0.194
H8	0.896	1.251	-1.087
H9	-0.896	1.251	-1.087
H10	-0.896	-1.251	-1.087
H11	0.896	-1.251	-1.087
H12	0.886	2.327	1.191
H13	-0.886	2.327	1.191
H14	-0.886	-2.327	1.191
H15	0.886	-2.327	1.191
H16	0.000	4.610	0.528
H17	-0.893	3.884	-0.834
H18	0.893	3.884	-0.834
H19	0.000	-4.610	0.528
H20	0.893	-3.884	-0.834
H21	-0.893	-3.884	-0.834

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		1.4627	1.4627	2.4193	2.4193	3.8187	3.8187	2.1152	2.1152	2.1152	2.1152	2.6235	2.6235	2.6235	2.6235	4.6130	4.1613	4.1613	4.6130	4.1613	4.1613
C2	1.4627		2.4511	1.5352	3.7665	2.5633	5.0090	1.1088	1.1088	2.7135	2.7135	2.1535	2.1535	4.0056	4.0056	3.5186	2.8324	2.8324	5.9145	5.2020	5.2020
C3	1.4627	2.4511		3.7665	1.5352	5.0090	2.5633	2.7135	2.7135	1.1088	1.1088	4.0056	4.0056	2.1535	2.1535	5.9145	5.2020	5.2020	3.5186	2.8324	2.8324
C4	2.4193	1.5352	3.7665		4.8260	1.5490	6.2339	2.1899	2.1899	4.1077	4.1077	1.1032	1.1032	4.8660	4.8660	2.1971	2.2013	2.2013	7.0232	6.5062	6.5062
C5	2.4193	3.7665	1.5352	4.8260		6.2339	1.5490	4.1077	4.1077	2.1899	2.1899	4.8660	4.8660	1.1032	1.1032	7.0232	6.5062	6.5062	2.1971	2.2013	2.2013
C6	3.8187	2.5633	5.0090	1.5490	6.2339		7.5553	2.8253	2.8253	5.1855	5.1855	2.1923	2.1923	6.3221	6.3221	1.1019	1.1038	1.1038	8.4188	7.7396	7.7396
C7	3.8187	5.0090	2.5633	6.2339	1.5490	7.5553		5.1855	5.1855	2.8253	2.8253	6.3221	6.3221	2.1923	2.1923	8.4188	7.7396	7.7396	1.1019	1.1038	1.1038
H8	2.1152	1.1088	2.7135	2.1899	4.1077	2.8253	5.1855		1.7917	3.0777	2.5025	2.5186	3.0853	4.6006	4.2415	3.8330	3.1926	2.6445	6.1454	5.1411	5.4433
H9	2.1152	1.1088	2.7135	2.1899	4.1077	2.8253	5.1855	1.7917		2.5025	3.0777	3.0853	2.5186	4.2415	4.6006	3.8330	2.6445	3.1926	6.1454	5.4433	5.1411
H10	2.1152	2.7135	1.1088	4.1077	2.1899	5.1855	2.8253	3.0777	2.5025		1.7917	4.6006	4.2415	2.5186	3.0853	6.1454	5.1411	5.4433	3.8330	3.1926	2.6445
H11	2.1152	2.7135	1.1088	4.1077	2.1899	5.1855	2.8253	2.5025	3.0777	1.7917		4.2415	4.6006	3.0853	2.5186	6.1454	5.4433	5.1411	3.8330	2.6445	3.1926
H12	2.6235	2.1535	4.0056	1.1032	4.8660	2.1923	6.3221	2.5186	3.0853	4.6006	4.2415		1.7725	4.9801	4.6541	2.5371	3.1124	2.5538	7.0249	6.5323	6.7702
H13	2.6235	2.1535	4.0056	1.1032	4.8660	2.1923	6.3221	3.0853	2.5186	4.2415	4.6006	1.7725		4.6541	4.9801	2.5371	2.5538	3.1124	7.0249	6.7702	6.5323
H14	2.6235	4.0056	2.1535	4.8660	1.1032	6.3221	2.1923	4.6006	4.2415	2.5186	3.0853	4.9801	4.6541		1.7725	7.0249	6.5323	6.7702	2.5371	3.1124	2.5538
H15	2.6235	4.0056	2.1535	4.8660	1.1032	6.3221	2.1923	4.2415	4.6006	3.0853	2.5186	4.6541	4.9801	1.7725		7.0249	6.7702	6.5323	2.5371	2.5538	3.1124
H16	4.6130	3.5186	5.9145	2.1971	7.0232	1.1019	8.4188	3.8330	3.8330	6.1454	6.1454	2.5371	2.5371	7.0249	7.0249		1.7834	1.7834	9.2203	8.6485	8.6485
H17	4.1613	2.8324	5.2020	2.2013	6.5062	1.1038	7.7396	3.1926	2.6445	5.1411	5.4433	3.1124	2.5538	6.5323	6.7702	1.7834		1.7856	8.6485	7.9698	7.7672
H18	4.1613	2.8324	5.2020	2.2013	6.5062	1.1038	7.7396	2.6445	3.1926	5.4433	5.1411	2.5538	3.1124	6.7702	6.5323	1.7834	1.7856		8.6485	7.7672	7.9698
H19	4.6130	5.9145	3.5186	7.0232	2.1971	8.4188	1.1019	6.1454	6.1454	3.8330	3.8330	7.0249	7.0249	2.5371	2.5371	9.2203	8.6485	8.6485		1.7834	1.7834
H20	4.1613	5.2020	2.8324	6.5062	2.2013	7.7396	1.1038	5.1411	5.4433	3.1926	2.6445	6.5323	6.7702	3.1124	2.5538	8.6485	7.9698	7.7672	1.7834		1.7856
H21	4.1613	5.2020	2.8324	6.5062	2.2013	7.7396	1.1038	5.4433	5.1411	2.6445	3.1926	6.7702	6.5323	2.5538	3.1124	8.6485	7.7672	7.9698	1.7834	1.7856

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	107.584	O1	C2	H8	109.926
O1	C2	H9	109.926	O1	C3	C5	107.584
O1	C3	H10	109.926	O1	C3	H11	109.926
C2	O1	C3	113.834	C2	C4	C6	112.425
C2	C4	H12	108.296	C2	C4	H13	108.296
C3	C5	C7	112.425	C3	C5	H14	108.296
C3	C5	H15	108.296	C4	C2	H8	110.811
C4	C2	H9	110.811	C4	C6	H16	110.829
C4	C6	H17	111.042	C4	C6	H18	111.042
C5	C3	H10	110.811	C5	C3	H11	110.811
C5	C7	H19	110.829	C5	C7	H20	111.042
C5	C7	H21	111.042	C6	C4	H12	110.369
C6	C4	H13	110.369	C7	C5	H14	110.369
C7	C5	H15	110.369	H8	C2	H9	107.792
H10	C3	H11	107.792	H12	C4	H13	106.897
H14	C5	H15	106.897	H16	C6	H17	107.907
H16	C6	H18	107.907	H17	C6	H18	107.976
H19	C7	H20	107.907	H19	C7	H21	107.907
H20	C7	H21	107.976

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-310.828388
Energy at 298.15K	-310.844104
HF Energy	-310.075964
Nuclear repulsion energy	320.264380

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	2993	7.69
2	A	3086	2961	67.50
3	A	3058	2934	7.32
4	A	3019	2897	0.08
5	A	3014	2892	17.77
6	A	3000	2879	0.16
7	A	2968	2848	71.12
8	A	1581	1517	0.80
9	A	1564	1501	5.73
10	A	1549	1487	5.49
11	A	1541	1479	0.28
12	A	1479	1419	3.92
13	A	1458	1399	0.18
14	A	1430	1372	0.18
15	A	1341	1286	0.41
16	A	1282	1230	0.15
17	A	1205	1157	1.83
18	A	1161	1114	4.94
19	A	1101	1057	2.76
20	A	961	922	0.16
21	A	928	890	11.87
22	A	906	869	2.54
23	A	765	734	1.17
24	A	480	461	0.03
25	A	338	325	0.53
26	A	265	254	0.66
27	A	159	152	0.11
28	A	113	108	0.03
29	A	44	42	0.00
30	B	3119	2993	49.66
31	B	3086	2961	40.36
32	B	3058	2934	37.68
33	B	3018	2896	33.79
34	B	3014	2892	128.24
35	B	3001	2879	49.92
36	B	2963	2843	3.55
37	B	1567	1504	5.04
38	B	1564	1500	8.52
39	B	1549	1487	6.44
40	B	1541	1479	2.94
41	B	1469	1410	11.88
42	B	1429	1371	2.45
43	B	1413	1356	48.63
44	B	1334	1280	0.10
45	B	1285	1233	4.45
46	B	1209	1160	5.84
47	B	1149	1103	16.82
48	B	1125	1080	77.11
49	B	1041	998	64.53
50	B	962	923	0.70
51	B	886	850	0.13
52	B	810	777	2.02
53	B	499	479	2.00
54	B	324	311	1.12
55	B	225	216	3.66
56	B	161	154	7.69
57	B	69	66	2.67

Unscaled Zero Point Vibrational Energy (zpe) 42892.3 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 41155.1 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/6-31G

A	B	C
0.17121	0.03625	0.03448

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

Geometric Data calculated at CCD/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.124
C2	0.031	1.227	0.922
C3	-0.031	-1.227	0.922
C4	0.000	2.416	-0.051
C5	0.000	-2.416	-0.051
C6	-1.295	2.470	-0.896
C7	1.295	-2.470	-0.896
H8	-0.844	1.253	1.602
H9	0.948	1.245	1.542
H10	0.844	-1.253	1.602
H11	-0.948	-1.245	1.542
H12	0.879	2.341	-0.714
H13	0.112	3.347	0.535
H14	-0.879	-2.341	-0.714
H15	-0.112	-3.347	0.535
H16	-1.279	3.330	-1.586
H17	-1.403	1.547	-1.484
H18	-2.182	2.571	-0.245
H19	1.279	-3.330	-1.586
H20	1.403	-1.547	-1.484
H21	2.182	-2.571	-0.245

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		1.4645	1.4645	2.4222	2.4222	2.9695	2.9695	2.1141	2.1125	2.1141	2.1125	2.6372	3.3745	2.6372	3.3745	3.9553	2.6348	3.3924	3.9553	2.6348	3.3924
C2	1.4645		2.4554	1.5361	3.7710	2.5704	4.3097	1.1088	1.1076	2.6974	2.7307	2.1532	2.1567	4.0296	4.5933	3.5248	2.8184	2.8400	5.3492	3.9196	4.5187
C3	1.4645	2.4554		3.7710	1.5361	4.3097	2.5704	2.6974	2.7307	1.1088	1.1076	4.0296	4.5933	2.1532	2.1567	5.3492	3.9196	4.5187	3.5248	2.8184	2.8400
C4	2.4222	1.5361	3.7710		4.8319	1.5475	5.1250	2.1904	2.1926	4.1116	4.1037	1.1038	1.1060	4.8829	5.7942	2.1970	2.1854	2.1963	6.0833	4.4411	5.4470
C5	2.4222	3.7710	1.5361	4.8319		5.1250	1.5475	4.1116	4.1037	2.1904	2.1926	4.8829	5.7942	1.1038	1.1060	6.0833	4.4411	5.4470	2.1970	2.1854	2.1963
C6	2.9695	2.5704	4.3097	1.5475	5.1250		5.5784	2.8150	3.5324	4.9678	4.4572	2.1857	2.1902	4.8327	6.1068	1.1026	1.1000	1.1043	6.3830	4.8744	6.1587
C7	2.9695	4.3097	2.5704	5.1250	1.5475	5.5784		4.9678	4.4572	2.8150	3.5324	4.8327	6.1068	2.1857	2.1902	6.3830	4.8744	6.1587	1.1026	1.1000	1.1043
H8	2.1141	1.1088	2.6974	2.1904	4.1116	2.8150	4.9678		1.7938	3.0217	2.5009	3.0854	2.5377	4.2759	4.7790	3.8296	3.1497	2.6345	5.9726	4.7338	5.2150
H9	2.1125	1.1076	2.7307	2.1926	4.1037	3.5324	4.4572	1.7938		2.5009	3.1303	2.5093	2.4766	4.6142	4.8197	4.3692	3.8436	3.8410	5.5519	4.1420	4.3910
H10	2.1141	2.6974	1.1088	4.1116	2.1904	4.9678	2.8150	3.0217	2.5009		1.7938	4.2759	4.7790	3.0854	2.5377	5.9726	4.7338	5.2150	3.8296	3.1497	2.6345
H11	2.1125	2.7307	1.1076	4.1037	2.1926	4.4572	3.5324	2.5009	3.1303	1.7938		4.6142	4.8197	2.5093	2.4766	5.5519	4.1420	4.3910	4.3692	3.8436	3.8410
H12	2.6372	2.1532	4.0296	1.1038	4.8829	2.1857	4.8327	3.0854	2.5093	4.2759	4.6142		1.7781	5.0014	5.9078	2.5284	2.5355	3.1053	5.7515	3.9977	5.1037
H13	3.3745	2.1567	4.5933	1.1060	5.7942	2.1902	6.1068	2.5377	2.4766	4.7790	4.8197	1.7781		5.9078	6.6986	2.5361	3.1002	2.5444	7.1026	5.4493	6.3186
H14	2.6372	4.0296	2.1532	4.8829	1.1038	4.8327	2.1857	4.2759	4.6142	3.0854	2.5093	5.0014	5.9078		1.7781	5.7515	3.9977	5.1037	2.5284	2.5355	3.1053
H15	3.3745	4.5933	2.1567	5.7942	1.1060	6.1068	2.1902	4.7790	4.8197	2.5377	2.4766	5.9078	6.6986	1.7781		7.1026	5.4493	6.3186	2.5361	3.1002	2.5444
H16	3.9553	3.5248	5.3492	2.1970	6.0833	1.1026	6.3830	3.8296	4.3692	5.9726	5.5519	2.5284	2.5361	5.7515	7.1026		1.7904	1.7857	7.1339	5.5660	6.9710
H17	2.6348	2.8184	3.9196	2.1854	4.4411	1.1000	4.8744	3.1497	3.8436	4.7338	4.1420	2.5355	3.1002	3.9977	5.4493	1.7904		1.7862	5.5660	4.1759	5.5982
H18	3.3924	2.8400	4.5187	2.1963	5.4470	1.1043	6.1587	2.6345	3.8410	5.2150	4.3910	3.1053	2.5444	5.1037	6.3186	1.7857	1.7862		6.9710	5.5982	6.7445
H19	3.9553	5.3492	3.5248	6.0833	2.1970	6.3830	1.1026	5.9726	5.5519	3.8296	4.3692	5.7515	7.1026	2.5284	2.5361	7.1339	5.5660	6.9710		1.7904	1.7857
H20	2.6348	3.9196	2.8184	4.4411	2.1854	4.8744	1.1000	4.7338	4.1420	3.1497	3.8436	3.9977	5.4493	2.5355	3.1002	5.5660	4.1759	5.5982	1.7904		1.7862
H21	3.3924	4.5187	2.8400	5.4470	2.1963	6.1587	1.1043	5.2150	4.3910	2.6345	3.8410	5.1037	6.3186	3.1053	2.5444	6.9710	5.5982	6.7445	1.7857	1.7862

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	107.630	O1	C2	H8	109.706
O1	C2	H9	109.647	O1	C3	C5	107.630
O1	C3	H10	109.706	O1	C3	H11	109.647
C2	O1	C3	113.923	C2	C4	C6	112.930
C2	C4	H12	108.184	C2	C4	H13	108.321
C3	C5	C7	112.930	C3	C5	H14	108.184
C3	C5	H15	108.321	C4	C2	H8	110.778
C4	C2	H9	111.022	C4	C6	H16	110.879
C4	C6	H17	110.124	C4	C6	H18	110.722
C5	C3	H10	110.778	C5	C3	H11	111.022
C5	C7	H19	110.879	C5	C7	H20	110.124
C5	C7	H21	110.722	C6	C4	H12	109.923
C6	C4	H13	110.138	C7	C5	H14	109.923
C7	C5	H15	110.138	H8	C2	H9	108.054
H10	C3	H11	108.054	H12	C4	H13	107.154
H14	C5	H15	107.154	H16	C6	H17	108.749
H16	C6	H18	108.030	H17	C6	H18	108.256
H19	C7	H20	108.749	H19	C7	H21	108.030
H20	C7	H21	108.256

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/6-31G

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/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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