CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-50.520216
Energy at 298.15K	-50.533441
HF Energy	-49.995512
Nuclear repulsion energy	148.641899

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-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3669	3545	5.09
2	A	3159	3052	31.01
3	A	3144	3038	49.41
4	A	3132	3026	57.14
5	A	3122	3017	131.66
6	A	3120	3015	61.07
7	A	3111	3006	15.82
8	A	3067	2964	23.25
9	A	3026	2924	28.51
10	A	3020	2918	61.40
11	A	3018	2917	38.84
12	A	3017	2915	42.13
13	A	1545	1493	8.84
14	A	1535	1483	4.35
15	A	1529	1478	14.22
16	A	1521	1469	3.13
17	A	1519	1468	3.17
18	A	1515	1464	5.75
19	A	1457	1408	8.12
20	A	1448	1399	14.44
21	A	1437	1389	8.24
22	A	1434	1386	0.86
23	A	1374	1328	3.01
24	A	1359	1313	7.88
25	A	1342	1297	2.83
26	A	1278	1235	15.47
27	A	1218	1177	4.93
28	A	1190	1150	12.15
29	A	1144	1105	6.48
30	A	1104	1067	51.29
31	A	1074	1037	30.63
32	A	1008	974	6.39
33	A	986	953	1.61
34	A	950	918	4.11
35	A	948	916	14.61
36	A	867	838	25.60
37	A	783	757	1.32
38	A	510	493	4.19
39	A	446	431	9.78
40	A	401	387	1.12
41	A	359	347	1.09
42	A	353	341	6.99
43	A	278	269	6.92
44	A	258	250	159.06
45	A	217	209	2.41
46	A	210	203	0.04
47	A	191	184	0.56
48	A	76	73	4.28

Unscaled Zero Point Vibrational Energy (zpe) 36232.9 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 35011.9 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-31G

A	B	C
0.13765	0.09530	0.06138

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.605	-1.184	0.108
H2	-2.588	-1.137	-0.411
H3	-1.112	-2.145	-0.139
H4	-1.792	-1.150	1.205
C5	1.667	1.114	-0.019
H6	1.323	2.060	0.450
H7	2.695	0.905	0.354
H8	1.712	1.252	-1.120
O9	1.293	-1.363	-0.188
H10	2.176	-1.526	0.228
C11	0.709	-0.071	0.330
H12	0.592	-0.154	1.440
C13	-0.704	0.025	-0.329
H14	-0.538	-0.032	-1.431
C15	-1.406	1.390	0.014
H16	-1.456	1.542	1.117
H17	-0.876	2.255	-0.436
H18	-2.446	1.387	-0.378

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1121	1.1072	1.1142	4.0006	4.3835	4.7872	4.2946	2.9188	3.7979	2.5774	2.7682	1.5702	2.1981	2.5836	2.9110	3.5578	2.7485
H2	1.1121		1.8070	1.8016	4.8297	5.1243	5.7153	4.9697	3.8939	4.8215	3.5432	3.8082	2.2149	2.5420	2.8220	3.2856	3.8002	2.5284
H3	1.1072	1.8070		1.8054	4.2846	4.8945	4.9032	4.5249	2.5300	3.3656	2.7992	3.0595	2.2162	2.5417	3.5501	3.9099	4.4163	3.7826
H4	1.1142	1.8016	1.8054		4.3118	4.5363	5.0086	4.8431	3.3923	4.1039	2.8611	2.5945	2.2183	3.1260	2.8318	2.7145	3.8897	3.0611
C5	4.0006	4.8297	4.2846	4.3118		1.1107	1.1130	1.1108	2.5103	2.6996	1.5636	2.2116	2.6278	2.8585	3.0860	3.3504	2.8183	4.1382
H6	4.3835	5.1243	4.8945	4.5363	1.1107		1.7958	1.8086	3.4817	3.6926	2.2213	2.5326	2.9762	3.3736	2.8440	2.9040	2.3787	3.9176
H7	4.7872	5.7153	4.9032	5.0086	1.1130	1.7958		1.8052	2.7207	2.4895	2.2134	2.5933	3.5772	3.8102	4.1438	4.2681	3.8982	5.2155
H8	4.2946	4.9697	4.5249	4.8431	1.1108	1.8086	1.8052		2.8071	3.1220	2.2046	3.1280	2.8227	2.6093	3.3210	3.8886	2.8584	4.2261
O9	2.9188	3.8939	2.5300	3.3923	2.5103	3.4817	2.7207	2.8071		0.9887	1.5090	2.1456	2.4366	2.5824	3.8608	4.2068	4.2256	4.6456
H10	3.7979	4.8215	3.3656	4.1039	2.6996	3.6926	2.4895	3.1220	0.9887		2.0680	2.4210	3.3181	3.5135	4.6236	4.8364	4.9038	5.4966
C11	2.5774	3.5432	2.7992	2.8611	1.5636	2.2213	2.2134	2.2046	1.5090	2.0680		1.1189	1.5627	2.1584	2.5905	2.8122	2.9176	3.5476
H12	2.7682	3.8082	3.0595	2.5945	2.2116	2.5326	2.5933	3.1280	2.1456	2.4210	1.1189		2.2007	3.0876	2.8998	2.6783	3.3877	3.8612
C13	1.5702	2.2149	2.2162	2.2183	2.6278	2.9762	3.5772	2.8227	2.4366	3.3181	1.5627	2.2007		1.1153	1.5726	2.2264	2.2391	2.2116
H14	2.1981	2.5420	2.5417	3.1260	2.8585	3.3736	3.8102	2.6093	2.5824	3.5135	2.1584	3.0876	1.1153		2.2056	3.1322	2.5173	2.6007
C15	2.5836	2.8220	3.5501	2.8318	3.0860	2.8440	4.1438	3.3210	3.8608	4.6236	2.5905	2.8998	1.5726	2.2056		1.1141	1.1104	1.1115
H16	2.9110	3.2856	3.9099	2.7145	3.3504	2.9040	4.2681	3.8886	4.2068	4.8364	2.8122	2.6783	2.2264	3.1322	1.1141		1.8044	1.7999
H17	3.5578	3.8002	4.4163	3.8897	2.8183	2.3787	3.8982	2.8584	4.2256	4.9038	2.9176	3.3877	2.2391	2.5173	1.1104	1.8044		1.7957
H18	2.7485	2.5284	3.7826	3.0611	4.1382	3.9176	5.2155	4.2261	4.6456	5.4966	3.5476	3.8612	2.2116	2.6007	1.1115	1.7999	1.7957

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	110.706	C1	C13	H14	108.692
C1	C13	C15	110.582	H2	C1	H3	109.020
H2	C1	H4	108.037	H2	C1	C13	110.157
H3	C1	H4	108.723	H3	C1	C13	110.544
H4	C1	C13	110.301	C5	C11	O9	109.559
C5	C11	H12	109.960	C5	C11	C13	114.391
H6	C5	H7	107.718	H6	C5	H8	109.003
H6	C5	C11	111.195	H7	C5	H8	108.532
H7	C5	C11	110.435	H8	C5	C11	109.886
O9	C11	H12	108.555	O9	C11	C13	104.964
H10	O9	C11	110.033	C11	C13	H14	106.200
C11	C13	C15	111.423	H12	C11	C13	109.176
C13	C15	H16	110.768	C13	C15	H17	111.981
C13	C15	H18	109.767	H14	C13	C15	109.094
H16	C15	H17	108.413	H16	C15	H18	107.941
H17	C15	H18	107.839

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-31G

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-31G

States and conformations

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