CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-50.592322
Energy at 298.15K	-50.605544
HF Energy	-50.011410
Nuclear repulsion energy	149.370728

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3616	3530	6.85
2	A	3099	3025	23.06
3	A	3085	3011	34.68
4	A	3071	2998	42.01
5	A	3061	2988	85.11
6	A	3057	2984	65.06
7	A	3047	2974	14.13
8	A	2986	2914	27.36
9	A	2965	2894	20.25
10	A	2957	2886	57.21
11	A	2953	2882	27.50
12	A	2945	2875	29.58
13	A	1545	1508	5.12
14	A	1534	1498	5.37
15	A	1529	1492	15.88
16	A	1519	1482	2.02
17	A	1516	1480	2.24
18	A	1514	1478	5.91
19	A	1453	1418	6.18
20	A	1444	1410	15.24
21	A	1432	1397	8.64
22	A	1418	1384	3.07
23	A	1366	1334	3.06
24	A	1350	1317	8.18
25	A	1333	1301	1.60
26	A	1265	1235	15.37
27	A	1207	1179	3.52
28	A	1184	1155	14.21
29	A	1135	1108	4.62
30	A	1092	1065	44.32
31	A	1066	1040	33.49
32	A	994	970	2.65
33	A	975	952	1.75
34	A	942	920	18.73
35	A	932	909	2.06
36	A	862	841	27.80
37	A	775	756	1.30
38	A	507	495	4.53
39	A	447	436	10.15
40	A	401	392	2.05
41	A	353	344	1.05
42	A	348	339	8.67
43	A	276	269	4.87
44	A	248	242	135.15
45	A	212	207	9.77
46	A	210	205	2.45
47	A	181	177	2.06
48	A	72	70	4.29

Unscaled Zero Point Vibrational Energy (zpe) 35738.1 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 34880.4 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/CEP-121G

A	B	C
0.13921	0.09597	0.06190

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.605	-1.182	0.099
H2	-2.577	-1.140	-0.425
H3	-1.112	-2.136	-0.136
H4	-1.802	-1.140	1.187
C5	1.659	1.098	-0.017
H6	1.315	2.044	0.434
H7	2.674	0.892	0.370
H8	1.721	1.218	-1.112
O9	1.286	-1.362	-0.195
H10	2.177	-1.506	0.198
C11	0.701	-0.076	0.326
H12	0.582	-0.162	1.428
C13	-0.706	0.022	-0.333
H14	-0.537	-0.033	-1.426
C15	-1.401	1.382	0.012
H16	-1.428	1.540	1.107
H17	-0.882	2.238	-0.450
H18	-2.441	1.377	-0.356

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1045	1.0997	1.1069	3.9837	4.3640	4.7629	4.2764	2.9119	3.7979	2.5680	2.7550	1.5632	2.1877	2.5731	2.9074	3.5386	2.7301
H2	1.1045		1.7947	1.7889	4.8083	5.1010	5.6858	4.9497	3.8758	4.8086	3.5273	3.7904	2.2040	2.5271	2.8166	3.2936	3.7796	2.5218
H3	1.0997	1.7947		1.7942	4.2610	4.8669	4.8743	4.4973	2.5207	3.3658	2.7831	3.0350	2.2046	2.5333	3.5327	3.8929	4.3918	3.7627
H4	1.1069	1.7889	1.7942		4.2946	4.5191	4.9834	4.8228	3.3909	4.1172	2.8534	2.5885	2.2051	3.1076	2.8113	2.7070	3.8658	3.0212
C5	3.9837	4.8083	4.2610	4.2946		1.1028	1.1050	1.1031	2.4946	2.6642	1.5539	2.1990	2.6179	2.8445	3.0732	3.3148	2.8191	4.1237
H6	4.3640	5.1010	4.8669	4.5191	1.1028		1.7821	1.7994	3.4633	3.6609	2.2095	2.5277	2.9600	3.3476	2.8270	2.8688	2.3769	3.8958
H7	4.7629	5.6858	4.8743	4.9834	1.1050	1.7821		1.7912	2.7066	2.4553	2.1977	2.5700	3.5600	3.7937	4.1193	4.2172	3.8897	5.1886
H8	4.2764	4.9497	4.4973	4.8228	1.1031	1.7994	1.7912		2.7717	3.0565	2.1867	3.1063	2.8156	2.6006	3.3219	3.8655	2.8734	4.2331
O9	2.9119	3.8758	2.5207	3.3909	2.4946	3.4633	2.7066	2.7717		0.9848	1.5056	2.1372	2.4293	2.5700	3.8455	4.1807	4.2104	4.6280
H10	3.7979	4.8086	3.3658	4.1172	2.6642	3.6609	2.4553	3.0565	0.9848		2.0593	2.4215	3.3061	3.4895	4.6019	4.8063	4.8790	5.4727
C11	2.5680	3.5273	2.7831	2.8534	1.5539	2.2095	2.1977	2.1867	1.5056	2.0593		1.1109	1.5571	2.1465	2.5773	2.7843	2.9100	3.5287
H12	2.7550	3.7904	3.0350	2.5885	2.1990	2.5277	2.5700	3.1063	2.1372	2.4215	1.1109		2.1890	3.0682	2.8844	2.6531	3.3816	3.8329
C13	1.5632	2.2040	2.2046	2.2051	2.6179	2.9600	3.5600	2.8156	2.4293	3.3061	1.5571	2.1890		1.1079	1.5655	2.2129	2.2267	2.2017
H14	2.1877	2.5271	2.5333	3.1076	2.8445	3.3476	3.7937	2.6006	2.5700	3.4895	2.1465	3.0682	1.1079		2.1944	3.1118	2.4961	2.5997
C15	2.5731	2.8166	3.5327	2.8113	3.0732	2.8270	4.1193	3.3219	3.8455	4.6019	2.5773	2.8844	1.5655	2.1944		1.1068	1.1030	1.1035
H16	2.9074	3.2936	3.8929	2.7070	3.3148	2.8688	4.2172	3.8655	4.1807	4.8063	2.7843	2.6531	2.2129	3.1118	1.1068		1.7923	1.7871
H17	3.5386	3.7796	4.3918	3.8658	2.8191	2.3769	3.8897	2.8734	4.2104	4.8790	2.9100	3.3816	2.2267	2.4961	1.1030	1.7923		1.7833
H18	2.7301	2.5218	3.7627	3.0212	4.1237	3.8958	5.1886	4.2331	4.6280	5.4727	3.5287	3.8329	2.2017	2.5997	1.1035	1.7871	1.7833

picture of 2-Butanol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	110.779	C1	C13	H14	108.783
C1	C13	C15	110.656	H2	C1	H3	109.017
H2	C1	H4	107.990	H2	C1	C13	110.234
H3	C1	H4	108.803	H3	C1	C13	110.557
H4	C1	C13	110.181	C5	C11	O9	109.231
C5	C11	H12	110.100	C5	C11	C13	114.596
H6	C5	H7	107.649	H6	C5	H8	109.328
H6	C5	C11	111.410	H7	C5	H8	108.429
H7	C5	C11	110.350	H8	C5	C11	109.605
O9	C11	H12	108.590	O9	C11	C13	104.955
H10	O9	C11	109.789	C11	C13	H14	106.081
C11	C13	C15	111.255	H12	C11	C13	109.118
C13	C15	H16	110.640	C13	C15	H17	111.951
C13	C15	H18	109.960	H14	C13	C15	109.142
H16	C15	H17	108.405	H16	C15	H18	107.910
H17	C15	H18	107.845

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)

using model chemistry: MP2/CEP-121G

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 (2-Butanol, 3-methyl-)

using model chemistry: MP2/CEP-121G

States and conformations

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)