CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-273.092616
Energy at 298.15K	-273.105924
HF Energy	-273.092616
Nuclear repulsion energy	257.851796

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3831	3706	32.70
2	A	3111	3009	18.16
3	A	3090	2990	48.61
4	A	3082	2982	42.44
5	A	3074	2974	36.97
6	A	3038	2939	21.30
7	A	3028	2929	78.62
8	A	3023	2924	30.51
9	A	3019	2921	19.53
10	A	3006	2908	27.70
11	A	2995	2898	3.52
12	A	2966	2870	40.16
13	A	1519	1470	2.63
14	A	1510	1461	7.06
15	A	1507	1458	8.81
16	A	1502	1453	4.23
17	A	1497	1448	6.01
18	A	1487	1439	1.44
19	A	1447	1400	3.46
20	A	1417	1371	3.44
21	A	1407	1361	4.09
22	A	1391	1345	1.12
23	A	1363	1319	2.72
24	A	1333	1290	1.25
25	A	1303	1261	8.63
26	A	1269	1227	1.28
27	A	1245	1204	28.21
28	A	1183	1144	0.77
29	A	1172	1134	3.54
30	A	1120	1083	4.41
31	A	1050	1015	71.31
32	A	1035	1001	1.99
33	A	1021	987	40.84
34	A	979	947	4.14
35	A	929	899	0.79
36	A	907	877	0.85
37	A	823	797	3.80
38	A	764	739	4.96
39	A	491	475	6.87
40	A	445	430	1.59
41	A	387	374	1.21
42	A	274	265	3.93
43	A	263	254	15.25
44	A	236	228	72.16
45	A	226	218	8.86
46	A	216	209	5.93
47	A	112	108	4.77
48	A	76	73	4.77

Unscaled Zero Point Vibrational Energy (zpe) 36081.1 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 34908.4 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 B3LYP/aug-cc-pVTZ

A	B	C
0.16334	0.07525	0.05621

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.751	1.707	-0.018
H2	-1.780	1.674	-0.369
H3	-0.764	1.950	1.048
H4	-0.237	2.518	-0.536
O5	-2.105	-0.869	-0.244
H6	-2.597	-1.592	0.157
C7	-0.818	-0.781	0.370
H8	-0.917	-0.606	1.450
H9	-0.277	-1.723	0.232
C10	-0.041	0.372	-0.261
H11	-0.018	0.186	-1.340
C12	2.296	-0.748	-0.177
H13	3.326	-0.590	0.147
H14	1.966	-1.696	0.250
H15	2.306	-0.860	-1.263
C16	1.409	0.423	0.246
H17	1.857	1.351	-0.120
H18	1.403	0.506	1.338

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0882	1.0935	1.0911	2.9195	3.7844	2.5190	2.7447	3.4710	1.5309	2.1439	3.9162	4.6819	4.3619	4.1812	2.5258	2.6333	2.8144
H2	1.0882		1.7653	1.7670	2.5671	3.4071	2.7385	3.0416	3.7626	2.1751	2.5024	4.7457	5.6092	5.0762	4.8906	3.4801	3.6596	3.7963
H3	1.0935	1.7653		1.7636	3.3786	4.0860	2.8141	2.5917	3.7929	2.1733	3.0608	4.2594	4.8974	4.6232	4.7602	2.7734	2.9306	2.6198
H4	1.0911	1.7670	1.7636		3.8799	4.7900	3.4706	3.7643	4.3102	2.1727	2.4764	4.1495	4.7774	4.8196	4.2909	2.7768	2.4333	3.2021
O5	2.9195	2.5671	3.3786	3.8799		0.9614	1.4290	2.0854	2.0730	2.4090	2.5836	4.4037	5.4522	4.1830	4.5272	3.7760	4.5431	4.0872
H6	3.7844	3.4071	4.0860	4.7900	0.9614		1.9669	2.3376	2.3252	3.2506	3.4724	4.9768	6.0071	4.5649	5.1566	4.4848	5.3450	4.6690
C7	2.5190	2.7385	2.8141	3.4706	1.4290	1.9669		1.0986	1.0943	1.5268	2.1214	3.1617	4.1538	2.9321	3.5253	2.5341	3.4547	2.7437
H8	2.7447	3.0416	2.5917	3.7643	2.0854	2.3376	1.0986		1.7714	2.1567	3.0368	3.6045	4.4383	3.3070	4.2203	2.8137	3.7397	2.5757
H9	3.4710	3.7626	3.7929	4.3102	2.0730	2.3252	1.0943	1.7714		2.1649	2.4870	2.7817	3.7775	2.2427	3.1064	2.7286	3.7576	3.0023
C10	1.5309	2.1751	2.1733	2.1727	2.4090	3.2506	1.5268	2.1567	2.1649		1.0956	2.5933	3.5252	2.9262	2.8339	1.5365	2.1395	2.1589
H11	2.1439	2.5024	3.0608	2.4764	2.5836	3.4724	2.1214	3.0368	2.4870	1.0956		2.7536	3.7411	3.1631	2.5497	2.1466	2.5216	3.0491
C12	3.9162	4.7457	4.2594	4.1495	4.4037	4.9768	3.1617	3.6045	2.7817	2.5933	2.7536		1.0909	1.0904	1.0920	1.5295	2.1452	2.1605
H13	4.6819	5.6092	4.8974	4.7774	5.4522	6.0071	4.1538	4.4383	3.7775	3.5252	3.7411	1.0909		1.7559	1.7616	2.1707	2.4486	2.5133
H14	4.3619	5.0762	4.6232	4.8196	4.1830	4.5649	2.9321	3.3070	2.2427	2.9262	3.1631	1.0904	1.7559		1.7614	2.1908	3.0704	2.5199
H15	4.1812	4.8906	4.7602	4.2909	4.5272	5.1566	3.5253	4.2203	3.1064	2.8339	2.5497	1.0920	1.7616	1.7614		2.1750	2.5294	3.0742
C16	2.5258	3.4801	2.7734	2.7768	3.7760	4.4848	2.5341	2.8137	2.7286	1.5365	2.1466	1.5295	2.1707	2.1908	2.1750		1.0930	1.0954
H17	2.6333	3.6596	2.9306	2.4333	4.5431	5.3450	3.4547	3.7397	3.7576	2.1395	2.5216	2.1452	2.4486	3.0704	2.5294	1.0930		1.7447
H18	2.8144	3.7963	2.6198	3.2021	4.0872	4.6690	2.7437	2.5757	3.0023	2.1589	3.0491	2.1605	2.5133	2.5199	3.0742	1.0954	1.7447

picture of 1-Butanol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	110.935	C1	C10	H11	108.279
C1	C10	C16	110.861	H2	C1	H3	108.024
H2	C1	H4	108.353	H2	C1	C10	111.170
H3	C1	H4	107.664	H3	C1	C10	110.704
H4	C1	C10	110.799	O5	C7	H8	110.506
O5	C7	H9	109.766	O5	C7	C10	109.137
H6	O5	C7	109.176	C7	C10	H11	106.834
C7	C10	C16	111.636	H8	C7	H9	107.760
H8	C7	C10	109.378	H9	C7	C10	110.283
C10	C16	C12	115.520	C10	C16	H17	107.720
C10	C16	H18	109.083	H11	C10	C16	108.113
C12	C16	H17	108.626	C12	C16	H18	109.684
H13	C12	H14	107.213	H13	C12	H15	107.602
H13	C12	C16	110.754	H14	C12	H15	107.620
H14	C12	C16	112.403	H15	C12	C16	111.030
H17	C16	H18	105.745

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)

using model chemistry: B3LYP/aug-cc-pVTZ

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 C5H12O (1-Butanol, 2-methyl-)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)