CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-390.125166
Energy at 298.15K	-390.111871
HF Energy	-388.279015
Nuclear repulsion energy	446.057352

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	4123	4123	33.56	143.73	0.32	0.48
2	A'	3250	3250	62.56	94.99	0.64	0.78
3	A'	3199	3199	58.32	80.01	0.09	0.16
4	A'	3182	3182	23.24	229.85	0.02	0.05
5	A'	3179	3179	181.38	17.68	0.40	0.57
6	A'	3173	3173	6.96	42.48	0.26	0.42
7	A'	3170	3170	14.67	160.49	0.09	0.17
8	A'	3165	3165	1.76	4.97	0.37	0.54
9	A'	3163	3163	8.72	3.71	0.17	0.29
10	A'	3150	3150	40.14	43.94	0.11	0.20
11	A'	1670	1670	3.61	7.61	0.75	0.86
12	A'	1649	1649	4.84	1.13	0.74	0.85
13	A'	1645	1645	0.70	0.32	0.64	0.78
14	A'	1638	1638	1.06	9.61	0.72	0.84
15	A'	1631	1631	1.15	2.91	0.62	0.76
16	A'	1627	1627	0.15	58.58	0.71	0.83
17	A'	1624	1624	0.18	6.28	0.68	0.81
18	A'	1623	1623	0.16	1.54	0.75	0.86
19	A'	1610	1610	8.57	2.85	0.59	0.74
20	A'	1565	1565	0.10	0.01	0.74	0.85
21	A'	1556	1556	2.60	1.43	0.67	0.80
22	A'	1548	1548	0.14	0.54	0.72	0.84
23	A'	1515	1515	3.89	0.24	0.69	0.82
24	A'	1467	1467	8.50	0.34	0.32	0.48
25	A'	1418	1418	36.45	0.79	0.71	0.83
26	A'	1373	1373	26.02	1.73	0.43	0.60
27	A'	1320	1320	42.04	4.45	0.38	0.55
28	A'	1226	1226	0.09	16.54	0.16	0.27
29	A'	1190	1190	78.69	6.22	0.67	0.80
30	A'	1141	1141	12.35	12.35	0.43	0.60
31	A'	1137	1137	0.04	13.85	0.74	0.85
32	A'	1131	1131	11.38	6.13	0.34	0.51
33	A'	1114	1114	1.79	4.36	0.69	0.82
34	A'	1071	1071	1.02	0.22	0.52	0.69
35	A'	1058	1058	4.08	0.46	0.13	0.22
36	A'	960	960	0.70	8.41	0.31	0.47
37	A'	551	551	9.20	0.19	0.65	0.79
38	A'	486	486	0.02	0.04	0.28	0.44
39	A'	445	445	7.75	0.08	0.05	0.09
40	A'	319	319	2.42	0.35	0.17	0.29
41	A'	256	256	0.64	6.15	0.23	0.38
42	A'	177	177	1.70	0.02	0.24	0.39
43	A'	68	68	0.56	0.00	0.75	0.86
44	A"	3249	3249	186.41	31.77	0.75	0.86
45	A"	3246	3246	81.79	7.77	0.75	0.86
46	A"	3227	3227	67.21	18.34	0.75	0.86
47	A"	3211	3211	0.23	11.48	0.75	0.86
48	A"	3195	3195	1.90	67.72	0.75	0.86
49	A"	3187	3187	9.44	54.82	0.75	0.86
50	A"	3184	3184	0.80	196.88	0.75	0.86
51	A"	3178	3178	51.63	35.13	0.75	0.86
52	A"	1635	1635	5.04	17.91	0.75	0.86
53	A"	1460	1460	0.07	0.13	0.75	0.86
54	A"	1455	1455	0.14	1.74	0.75	0.86
55	A"	1444	1444	0.34	22.42	0.75	0.86
56	A"	1437	1437	0.78	38.86	0.75	0.86
57	A"	1415	1415	0.24	4.81	0.75	0.86
58	A"	1372	1372	0.44	0.11	0.75	0.86
59	A"	1328	1328	1.18	1.14	0.75	0.86
60	A"	1300	1300	2.92	1.27	0.75	0.86
61	A"	1115	1115	0.10	0.02	0.75	0.86
62	A"	1033	1033	0.95	0.31	0.75	0.86
63	A"	944	944	0.20	0.00	0.75	0.86
64	A"	865	865	0.95	0.13	0.75	0.86
65	A"	811	811	0.07	0.01	0.75	0.86
66	A"	784	784	0.00	0.01	0.75	0.86
67	A"	776	776	2.89	0.00	0.75	0.86
68	A"	319	319	156.34	4.86	0.75	0.86
69	A"	265	265	0.00	0.01	0.75	0.86
70	A"	174	174	1.47	0.01	0.75	0.86
71	A"	168	168	0.29	0.01	0.75	0.86
72	A"	125	125	3.51	0.03	0.75	0.86
73	A"	108	108	0.38	0.04	0.75	0.86
74	A"	65	65	4.27	0.03	0.75	0.86
75	A"	44	44	0.07	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 58839.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 58839.0 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 CBS-Q

A	B	C
0.32506	0.01142	0.01122

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

Geometric Data calculated at CBS-Q

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-5.099	0.011	0.000
C2	-3.767	-0.743	0.000
C3	-2.551	0.188	0.000
C4	-1.215	-0.559	0.000
C5	0.000	0.373	0.000
C6	1.336	-0.375	0.000
C7	2.546	0.563	0.000
C8	3.872	-0.181	0.000
O9	4.905	0.768	0.000
H10	-5.942	-0.677	0.000
H11	-5.191	0.648	0.879
H12	-5.191	0.648	-0.879
H13	-3.722	-1.396	-0.872
H14	-3.722	-1.396	0.872
H15	-2.600	0.842	0.872
H16	-2.600	0.842	-0.872
H17	-1.168	-1.213	-0.872
H18	-1.168	-1.213	0.872
H19	-0.046	1.027	0.872
H20	-0.046	1.027	-0.872
H21	1.382	-1.029	-0.873
H22	1.382	-1.029	0.873
H23	2.519	1.213	0.873
H24	2.519	1.213	-0.873
H25	3.941	-0.824	-0.880
H26	3.941	-0.824	0.880
H27	5.742	0.336	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	O9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27
C1		1.5300	2.5537	3.9256	5.1118	6.4469	7.6652	8.9726	10.0328	1.0884	1.0891	1.0891	2.1531	2.1531	2.7747	2.7747	4.2087	4.2087	5.2272	5.2272	6.6212	6.6212	7.7614	7.7614	9.1208	9.1208	10.8456
C2	1.5300		1.5312	2.5591	3.9291	5.1171	6.4473	7.6597	8.8033	2.1760	2.1752	2.1752	1.0906	1.0906	2.1532	2.1532	2.7822	2.7822	4.2118	4.2118	5.2303	5.2303	6.6411	6.6411	7.7587	7.7587	9.5701
C3	2.5537	1.5312		1.5311	2.5581	3.9284	5.1116	6.4336	7.4792	3.4996	2.8197	2.8197	2.1540	2.1540	1.0914	1.0914	2.1537	2.1537	2.7822	2.7822	4.2084	4.2084	5.2461	5.2461	6.6293	6.6293	8.2945
C4	3.9256	2.5591	1.5311		1.5311	2.5580	3.9250	5.1006	6.2624	4.7290	4.2470	4.2470	2.7833	2.7833	2.1544	2.1544	1.0914	1.0914	2.1543	2.1543	2.7792	2.7792	4.2242	4.2242	5.2370	5.2370	7.0140
C5	5.1118	3.9291	2.5581	1.5311		1.5313	2.5534	3.9109	4.9211	6.0344	5.2720	5.2720	4.2122	4.2122	2.7819	2.7819	2.1540	2.1540	1.0910	1.0910	2.1528	2.1528	2.7953	2.7953	4.2115	4.2115	5.7418
C6	6.4469	5.1171	3.9284	2.5580	1.5313		1.5306	2.5426	3.7474	7.2852	6.6652	6.6652	5.2337	5.2337	4.2112	4.2112	2.7812	2.7812	2.1531	2.1531	1.0915	1.0915	2.1636	2.1636	2.7855	2.7855	4.4622
C7	7.6652	6.4473	5.1116	3.9250	2.5534	1.5306		1.5195	2.3678	8.5788	7.7875	7.7875	6.6249	6.6249	5.2268	5.2268	4.2083	4.2083	2.7743	2.7743	2.1566	2.1566	1.0891	1.0891	2.1545	2.1545	3.2034
C8	8.9726	7.6597	6.4336	5.1006	3.9109	2.5426	1.5195		1.4033	9.8266	9.1427	9.1427	7.7396	7.7396	6.6093	6.6093	5.2175	5.2175	4.1912	4.1912	2.7715	2.7715	2.1294	2.1294	1.0923	1.0923	1.9402
O9	10.0328	8.8033	7.4792	6.2624	4.9211	3.7474	2.3678	1.4033		10.9435	10.1350	10.1350	8.9373	8.9373	7.5556	7.5556	6.4474	6.4474	5.0341	5.0341	4.0506	4.0506	2.5796	2.5796	2.0593	2.0593	0.9418
H10	1.0884	2.1760	3.4996	4.7290	6.0344	7.2852	8.5788	9.8266	10.9435		1.7583	1.7583	2.4915	2.4915	3.7741	3.7741	4.8832	4.8832	6.1992	6.1992	7.3842	7.3842	8.7137	8.7137	9.9234	9.9234	11.7280
H11	1.0891	2.1752	2.8197	4.2470	5.2720	6.6652	7.7875	9.1427	10.1350	1.7583		1.7576	3.0659	2.5168	2.5987	3.1336	4.7660	4.4327	5.1588	5.4478	7.0055	6.7830	7.7306	7.9266	9.4153	9.2495	10.9724
H12	1.0891	2.1752	2.8197	4.2470	5.2720	6.6652	7.7875	9.1427	10.1350	1.7583	1.7576		2.5168	3.0659	3.1336	2.5987	4.4327	4.7660	5.4478	5.1588	6.7830	7.0055	7.9266	7.7306	9.2495	9.4153	10.9724
H13	2.1531	1.0906	2.1540	2.7833	4.2122	5.2337	6.6249	7.7396	8.9373	2.4915	3.0659	2.5168		1.7441	3.0516	2.5039	2.5608	3.0985	4.7354	4.4025	5.1168	5.4061	6.9858	6.7643	7.6842	7.8814	9.6604
H14	2.1531	1.0906	2.1540	2.7833	4.2122	5.2337	6.6249	7.7396	8.9373	2.4915	2.5168	3.0659	1.7441		2.5039	3.0516	3.0985	2.5608	4.4025	4.7354	5.4061	5.1168	6.7643	6.9858	7.8814	7.6842	9.6604
H15	2.7747	2.1532	1.0914	2.1544	2.7819	4.2112	5.2268	6.6093	7.5556	3.7741	2.5987	3.1336	3.0516	2.5039		1.7444	3.0526	2.5050	2.5601	3.0979	4.7323	4.3989	5.1319	5.4206	6.9730	6.7493	8.4020
H16	2.7747	2.1532	1.0914	2.1544	2.7819	4.2112	5.2268	6.6093	7.5556	3.7741	3.1336	2.5987	2.5039	3.0516	1.7444		2.5050	3.0526	3.0979	2.5601	4.3989	4.7323	5.4206	5.1319	6.7493	6.9730	8.4020
H17	4.2087	2.7822	2.1537	1.0914	2.1540	2.7812	4.2083	5.2175	6.4474	4.8832	4.7660	4.4327	2.5608	3.0985	3.0526	2.5050		1.7447	3.0526	2.5050	2.5561	3.0949	4.7460	4.4134	5.1234	5.4148	7.1346
H18	4.2087	2.7822	2.1537	1.0914	2.1540	2.7812	4.2083	5.2175	6.4474	4.8832	4.4327	4.7660	3.0985	2.5608	2.5050	3.0526	1.7447		2.5050	3.0526	3.0949	2.5561	4.4134	4.7460	5.4148	5.1234	7.1346
H19	5.2272	4.2118	2.7822	2.1543	1.0910	2.1531	2.7743	4.1912	5.0341	6.1992	5.1588	5.4478	4.7354	4.4025	2.5601	3.0979	3.0526	2.5050		1.7443	3.0508	2.5026	2.5718	3.1081	4.7318	4.3955	5.8938
H20	5.2272	4.2118	2.7822	2.1543	1.0910	2.1531	2.7743	4.1912	5.0341	6.1992	5.4478	5.1588	4.4025	4.7354	3.0979	2.5601	2.5050	3.0526	1.7443		2.5026	3.0508	3.1081	2.5718	4.3955	4.7318	5.8938
H21	6.6212	5.2303	4.2084	2.7792	2.1528	1.0915	2.1566	2.7715	4.0506	7.3842	7.0055	6.7830	5.1168	5.4061	4.7323	4.3989	2.5561	3.0949	3.0508	2.5026		1.7454	3.0605	2.5136	2.5674	3.1087	4.6513
H22	6.6212	5.2303	4.2084	2.7792	2.1528	1.0915	2.1566	2.7715	4.0506	7.3842	6.7830	7.0055	5.4061	5.1168	4.3989	4.7323	3.0949	2.5561	2.5026	3.0508	1.7454		2.5136	3.0605	3.1087	2.5674	4.6513
H23	7.7614	6.6411	5.2461	4.2242	2.7953	2.1636	1.0891	2.1294	2.5796	8.7137	7.7306	7.9266	6.9858	6.7643	5.1319	5.4206	4.7460	4.4134	2.5718	3.1081	3.0605	2.5136		1.7466	3.0405	2.4840	3.4523
H24	7.7614	6.6411	5.2461	4.2242	2.7953	2.1636	1.0891	2.1294	2.5796	8.7137	7.9266	7.7306	6.7643	6.9858	5.4206	5.1319	4.4134	4.7460	3.1081	2.5718	2.5136	3.0605	1.7466		2.4840	3.0405	3.4523
H25	9.1208	7.7587	6.6293	5.2370	4.2115	2.7855	2.1545	1.0923	2.0593	9.9234	9.4153	9.2495	7.6842	7.8814	6.9730	6.7493	5.1234	5.4148	4.7318	4.3955	2.5674	3.1087	3.0405	2.4840		1.7602	2.3158
H26	9.1208	7.7587	6.6293	5.2370	4.2115	2.7855	2.1545	1.0923	2.0593	9.9234	9.2495	9.4153	7.8814	7.6842	6.7493	6.9730	5.4148	5.1234	4.3955	4.7318	3.1087	2.5674	2.4840	3.0405	1.7602		2.3158
H27	10.8456	9.5701	8.2945	7.0140	5.7418	4.4622	3.2034	1.9402	0.9418	11.7280	10.9724	10.9724	9.6604	9.6604	8.4020	8.4020	7.1346	7.1346	5.8938	5.8938	4.6513	4.6513	3.4523	3.4523	2.3158	2.3158

picture of 1-Octanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.069	C1	C2	H13	109.347
C1	C2	H14	109.347	C2	C1	H10	111.297
C2	C1	H11	111.189	C2	C1	H12	111.189
C2	C3	C4	113.375	C2	C3	H15	109.227
C2	C3	H16	109.227	C3	C2	H13	109.331
C3	C2	H14	109.331	C3	C4	C5	113.314
C3	C4	H17	109.276	C3	C4	H18	109.276
C4	C3	H15	109.327	C4	C3	H16	109.327
C4	C5	C6	113.296	C4	C5	H19	109.343
C4	C5	H20	109.343	C5	C4	H17	109.300
C5	C4	H18	109.300	C5	C6	C7	113.013
C5	C6	H21	109.184	C5	C6	H22	109.184
C6	C5	H19	109.236	C6	C5	H20	109.236
C6	C7	C8	112.942	C6	C7	H23	110.226
C6	C7	H24	110.226	C7	C6	H21	109.529
C7	C6	H22	109.529	C7	C8	O9	108.146
C7	C8	H25	110.081	C7	C8	H26	110.081
C8	C7	H23	108.301	C8	C7	H24	108.301
C8	O9	H27	110.084	O9	C8	H25	110.591
O9	C8	H26	110.591	H10	C1	H11	107.698
H10	C1	H12	107.698	H11	C1	H12	107.591
H13	C2	H14	106.182	H15	C3	H16	106.100
H17	C4	H18	106.123	H19	C5	H20	106.138
H21	C6	H22	106.172	H23	C7	H24	106.618
H25	C8	H26	107.357

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₈H₁₈O (1-Octanol)

using model chemistry: CBS-Q

States and conformations

	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 C8H18O (1-Octanol)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for C₈H₁₈O (1-Octanol)