CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-271.669862
Energy at 298.15K	-271.682981
HF Energy	-271.104203
Nuclear repulsion energy	253.224563

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 MP2/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3652	3525	6.67
2	A	3141	3032	23.12
3	A	3121	3013	69.05
4	A	3115	3007	55.00
5	A	3104	2996	60.37
6	A	3079	2972	67.58
7	A	3070	2963	22.41
8	A	3049	2943	12.38
9	A	3018	2913	23.90
10	A	3012	2908	71.56
11	A	3009	2905	10.18
12	A	3005	2901	47.77
13	A	1550	1496	2.56
14	A	1549	1495	16.92
15	A	1543	1490	0.93
16	A	1540	1487	6.50
17	A	1532	1479	10.53
18	A	1522	1469	1.74
19	A	1462	1412	1.75
20	A	1455	1405	13.38
21	A	1443	1393	4.94
22	A	1419	1370	1.14
23	A	1385	1337	0.34
24	A	1363	1315	0.32
25	A	1316	1270	5.21
26	A	1273	1229	6.06
27	A	1250	1207	18.36
28	A	1209	1167	1.02
29	A	1177	1136	5.77
30	A	1133	1094	21.17
31	A	1057	1020	1.36
32	A	1047	1011	2.36
33	A	1003	968	30.82
34	A	970	936	52.78
35	A	941	909	10.48
36	A	918	886	0.25
37	A	837	808	5.39
38	A	780	753	7.80
39	A	482	465	7.44
40	A	445	429	2.57
41	A	385	371	1.42
42	A	271	261	7.83
43	A	256	247	11.41
44	A	221	213	145.52
45	A	213	206	4.92
46	A	203	196	5.10
47	A	99	96	8.28
48	A	47	45	9.66

Unscaled Zero Point Vibrational Energy (zpe) 36335.2 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 35074.4 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 MP2/SDD

A	B	C
0.15844	0.07247	0.05452

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

Geometric Data calculated at MP2/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	1.726	-0.033
H2	-1.817	1.660	-0.372
H3	-0.761	1.996	1.041
H4	-0.263	2.533	-0.594
O5	-2.142	-0.876	-0.268
H6	-2.676	-1.616	0.102
C7	-0.818	-0.786	0.421
H8	-0.967	-0.566	1.499
H9	-0.283	-1.748	0.314
C10	-0.037	0.367	-0.256
H11	-0.014	0.147	-1.343
C12	2.338	-0.754	-0.205
H13	3.381	-0.610	0.133
H14	1.988	-1.724	0.192
H15	2.340	-0.816	-1.309
C16	1.436	0.431	0.270
H17	1.884	1.380	-0.086
H18	1.427	0.475	1.380

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1023	1.1080	1.1059	2.9510	3.8498	2.5533	2.7641	3.5253	1.5596	2.1863	3.9800	4.7656	4.4221	4.2141	2.5760	2.6773	2.8957
H2	1.1023		1.7960	1.7960	2.5588	3.4198	2.7586	3.0297	3.7999	2.2024	2.5459	4.8081	5.6938	5.1226	4.9277	3.5361	3.7227	3.8719
H3	1.1080	1.7960		1.7919	3.4455	4.1950	2.8512	2.6111	3.8444	2.2046	3.1084	4.3272	4.9772	4.7027	4.8009	2.8060	2.9410	2.6860
H4	1.1059	1.7960	1.7919		3.9062	4.8500	3.5150	3.8054	4.3765	2.2034	2.5130	4.2097	4.8662	4.8787	4.3010	2.8374	2.4896	3.3143
O5	2.9510	2.5588	3.4455	3.9062		0.9848	1.4955	2.1446	2.1345	2.4446	2.5946	4.4823	5.5437	4.2410	4.6015	3.8475	4.6191	4.1565
H6	3.8498	3.4198	4.1950	4.8500	0.9848		2.0601	2.4445	2.4065	3.3205	3.5050	5.0972	6.1401	4.6662	5.2719	4.5970	5.4600	4.7791
C7	2.5533	2.7586	2.8512	3.5150	1.4955	2.0601		1.1098	1.1062	1.5487	2.1516	3.2178	4.2123	2.9671	3.6010	2.5664	3.5003	2.7473
H8	2.7641	3.0297	2.6111	3.8054	2.1446	2.4445	1.1098		1.8082	2.1942	3.0808	3.7232	4.5574	3.4318	4.3453	2.8775	3.7985	2.6129
H9	3.5253	3.7999	3.8444	4.3765	2.1345	2.4065	1.1062	1.8082		2.2047	2.5315	2.8508	3.8407	2.2741	3.2222	2.7762	3.8267	3.0004
C10	1.5596	2.2024	2.2046	2.2034	2.4446	3.3205	1.5487	2.1942	2.2047		1.1092	2.6273	3.5760	2.9451	2.8565	1.5658	2.1789	2.1976
H11	2.1863	2.5459	3.1084	2.5130	2.5946	3.5050	2.1516	3.0808	2.5315	1.1092		2.7634	3.7776	3.1401	2.5428	2.1870	2.5889	3.0972
C12	3.9800	4.8081	4.3272	4.2097	4.4823	5.0972	3.2178	3.7232	2.8508	2.6273	2.7634		1.1054	1.1046	1.1059	1.5634	2.1853	2.2033
H13	4.7656	5.6938	4.9772	4.8662	5.5437	6.1401	4.2123	4.5574	3.8407	3.5760	3.7776	1.1054		1.7845	1.7904	2.2098	2.4992	2.5595
H14	4.4221	5.1226	4.7027	4.8787	4.2410	4.6662	2.9671	3.4318	2.2741	2.9451	3.1401	1.1046	1.7845		1.7896	2.2256	3.1178	2.5613
H15	4.2141	4.9277	4.8009	4.3010	4.6015	5.2719	3.6010	4.3453	3.2222	2.8565	2.5428	1.1059	1.7904	1.7896		2.2057	2.5546	3.1195
C16	2.5760	3.5361	2.8060	2.8374	3.8475	4.5970	2.5664	2.8775	2.7762	1.5658	2.1870	1.5634	2.2098	2.2256	2.2057		1.1081	1.1107
H17	2.6773	3.7227	2.9410	2.4896	4.6191	5.4600	3.5003	3.7985	3.8267	2.1789	2.5889	2.1853	2.4992	3.1178	2.5546	1.1081		1.7821
H18	2.8957	3.8719	2.6860	3.3143	4.1565	4.7791	2.7473	2.6129	3.0004	2.1976	3.0972	2.2033	2.5595	2.5613	3.1195	1.1107	1.7821

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	110.461	C1	C10	H11	108.844
C1	C10	C16	111.016	H2	C1	H3	108.692
H2	C1	H4	108.847	H2	C1	C10	110.484
H3	C1	H4	108.077	H3	C1	C10	110.322
H4	C1	C10	110.358	O5	C7	H8	109.922
O5	C7	H9	109.341	O5	C7	C10	106.831
H6	O5	C7	110.625	C7	C10	H11	106.932
C7	C10	C16	110.976	H8	C7	H9	109.363
H8	C7	C10	110.158	H9	C7	C10	111.191
C10	C16	C12	114.197	C10	C16	H17	107.924
C10	C16	H18	109.202	H11	C10	C16	108.480
C12	C16	H17	108.571	C12	C16	H18	109.801
H13	C12	H14	107.689	H13	C12	H15	108.122
H13	C12	C16	110.615	H14	C12	H15	108.108
H14	C12	C16	111.908	H15	C12	C16	110.269
H17	C16	H18	106.875

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/SDD

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: MP2/SDD

States and conformations

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