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	-50.906356
Energy at 298.15K	-50.919693
HF Energy	-50.109711
Nuclear repulsion energy	147.973131

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	3799	3607	24.12
2	A	3199	3037	20.31
3	A	3185	3024	60.91
4	A	3175	3014	43.80
5	A	3168	3007	48.38
6	A	3140	2981	25.06
7	A	3119	2962	74.58
8	A	3103	2946	11.30
9	A	3082	2926	19.51
10	A	3077	2922	61.85
11	A	3074	2919	7.17
12	A	3045	2891	61.05
13	A	1546	1468	1.45
14	A	1537	1459	4.73
15	A	1536	1458	15.19
16	A	1526	1449	5.53
17	A	1521	1444	7.85
18	A	1513	1436	2.18
19	A	1478	1403	1.72
20	A	1448	1375	1.75
21	A	1441	1368	9.95
22	A	1418	1346	0.96
23	A	1386	1316	2.48
24	A	1352	1283	2.96
25	A	1321	1254	10.72
26	A	1281	1216	1.40
27	A	1271	1206	33.66
28	A	1215	1153	1.28
29	A	1193	1132	3.83
30	A	1146	1088	16.79
31	A	1087	1032	54.50
32	A	1075	1020	0.49
33	A	1040	987	37.79
34	A	994	944	6.14
35	A	947	899	2.22
36	A	941	893	0.53
37	A	841	799	4.14
38	A	773	734	5.98
39	A	495	470	7.56
40	A	444	422	1.92
41	A	392	372	2.46
42	A	291	276	79.37
43	A	277	263	44.34
44	A	242	230	15.40
45	A	233	221	2.08
46	A	215	205	0.00
47	A	114	108	4.79
48	A	66	62	5.53

Unscaled Zero Point Vibrational Energy (zpe) 36879.5 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 35013.4 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-31G*

A	B	C
0.16315	0.07484	0.05578

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	-0.801	1.689	0.002
H2	-1.837	1.635	-0.369
H3	-0.830	1.885	1.091
H4	-0.294	2.541	-0.486
O5	-2.113	-0.860	-0.216
H6	-2.553	-1.653	0.148
C7	-0.779	-0.817	0.344
H8	-0.824	-0.685	1.447
H9	-0.248	-1.763	0.122
C10	-0.043	0.375	-0.285
H11	-0.021	0.205	-1.379
C12	2.311	-0.736	-0.157
H13	3.363	-0.536	0.114
H14	2.005	-1.662	0.360
H15	2.266	-0.922	-1.246
C16	1.414	0.466	0.227
H17	1.861	1.388	-0.192
H18	1.406	0.592	1.328

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1017	1.1068	1.1053	2.8750	3.7755	2.5292	2.7791	3.4973	1.5439	2.1720	3.9479	4.7226	4.3847	4.2166	2.5403	2.6858	2.7983
H2	1.1017		1.7907	1.7937	2.5148	3.4039	2.7642	3.1154	3.7828	2.1943	2.5228	4.7822	5.6559	5.1146	4.9137	3.5062	3.7106	3.8055
H3	1.1068	1.7907		1.7898	3.3002	4.0464	2.8040	2.5949	3.8189	2.1894	3.0950	4.2767	4.9396	4.5990	4.7881	2.7921	3.0219	2.5934
H4	1.1053	1.7937	1.7898		3.8666	4.8053	3.4930	3.7979	4.3463	2.1898	2.5157	4.1983	4.8164	4.8642	4.3726	2.7802	2.4610	3.1583
O5	2.8750	2.5148	3.3002	3.8666		0.9766	1.4481	2.1117	2.0999	2.4118	2.6201	4.4262	5.4962	4.2347	4.4994	3.7950	4.5664	4.1084
H6	3.7755	3.4039	4.0464	4.8053	0.9766		1.9708	2.3693	2.3082	3.2555	3.4919	4.9588	6.0209	4.5626	5.0696	4.4986	5.3708	4.7016
C7	2.5292	2.7642	2.8040	3.4930	1.4481	1.9708		1.1113	1.1071	1.5357	2.1425	3.1311	4.1582	2.9089	3.4369	2.5440	3.4814	2.7798
H8	2.7791	3.1154	2.5949	3.7979	2.1117	2.3693	1.1113		1.8025	2.1754	3.0699	3.5214	4.3968	3.1836	4.1055	2.7970	3.7672	2.5723
H9	3.4973	3.7828	3.8189	4.3463	2.0999	2.3082	1.1071	1.8025		2.1852	2.4850	2.7708	3.8136	2.2670	2.9827	2.7824	3.8043	3.1202
C10	1.5439	2.1943	2.1894	2.1898	2.4118	3.2555	1.5357	2.1754	2.1852		1.1078	2.6054	3.5481	2.9590	2.8171	1.5473	2.1588	2.1789
H11	2.1720	2.5228	3.0950	2.5157	2.6201	3.4919	2.1425	3.0699	2.4850	1.1078		2.7957	3.7725	3.2579	2.5532	2.1704	2.5207	3.0850
C12	3.9479	4.7822	4.2767	4.1983	4.4262	4.9588	3.1311	3.5214	2.7708	2.6054	2.7957		1.1051	1.1040	1.1056	1.5479	2.1715	2.1885
H13	4.7226	5.6559	4.9396	4.8164	5.4962	6.0209	4.1582	4.3968	3.8136	3.5481	3.7725	1.1051		1.7818	1.7891	2.1944	2.4602	2.5654
H14	4.3847	5.1146	4.5990	4.8642	4.2347	4.5626	2.9089	3.1836	2.2670	2.9590	3.2579	1.1040	1.7818		1.7875	2.2126	3.1031	2.5256
H15	4.2166	4.9137	4.7881	4.3726	4.4994	5.0696	3.4369	4.1055	2.9827	2.8171	2.5532	1.1056	1.7891	1.7875		2.1962	2.5716	3.1082
C16	2.5403	3.5062	2.7921	2.7802	3.7950	4.4986	2.5440	2.7970	2.7824	1.5473	2.1704	1.5479	2.1944	2.2126	2.1962		1.1067	1.1082
H17	2.6858	3.7106	3.0219	2.4610	4.5664	5.3708	3.4814	3.7672	3.8043	2.1588	2.5207	2.1715	2.4602	3.1031	2.5716	1.1067		1.7750
H18	2.7983	3.8055	2.5934	3.1583	4.1084	4.7016	2.7798	2.5723	3.1202	2.1789	3.0850	2.1885	2.5654	2.5256	3.1082	1.1082	1.7750

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	110.425	C1	C10	H11	108.879
C1	C10	C16	110.526	H2	C1	H3	108.354
H2	C1	H4	108.723	H2	C1	C10	110.971
H3	C1	H4	108.019	H3	C1	C10	110.286
H4	C1	C10	110.405	O5	C7	H8	110.508
O5	C7	H9	109.820	O5	C7	C10	107.827
H6	O5	C7	107.136	C7	C10	H11	107.173
C7	C10	C16	111.209	H8	C7	H9	108.687
H8	C7	C10	109.493	H9	C7	C10	110.505
C10	C16	C12	114.651	C10	C16	H17	107.700
C10	C16	H18	109.156	H11	C10	C16	108.523
C12	C16	H17	108.625	C12	C16	H18	109.856
H13	C12	H14	107.529	H13	C12	H15	108.056
H13	C12	C16	110.505	H14	C12	H15	107.987
H14	C12	C16	112.005	H15	C12	C16	110.609
H17	C16	H18	106.522

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-31G*

States and conformations

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