CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-271.668372
Energy at 298.15K	-271.681546
HF Energy	-271.102799
Nuclear repulsion energy	251.460362

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'	3646	3520	6.15
2	A'	3114	3006	109.68
3	A'	3112	3004	63.45
4	A'	3043	2938	42.90
5	A'	3029	2924	20.18
6	A'	3024	2919	53.48
7	A'	3010	2906	10.22
8	A'	1555	1501	0.46
9	A'	1550	1497	10.49
10	A'	1544	1491	17.20
11	A'	1520	1467	3.43
12	A'	1467	1416	2.76
13	A'	1461	1410	8.29
14	A'	1408	1359	1.00
15	A'	1355	1308	13.69
16	A'	1243	1200	17.88
17	A'	1233	1190	12.21
18	A'	1147	1107	19.39
19	A'	1027	992	11.13
20	A'	963	929	19.82
21	A'	953	920	58.74
22	A'	788	761	7.63
23	A'	556	537	1.68
24	A'	400	386	6.97
25	A'	318	307	9.55
26	A'	237	229	0.02
27	A'	213	206	3.56
28	A"	3111	3003	58.73
29	A"	3108	3000	6.38
30	A"	3103	2996	35.54
31	A"	3078	2971	23.27
32	A"	3008	2904	41.03
33	A"	1540	1486	2.41
34	A"	1528	1475	1.13
35	A"	1444	1393	12.40
36	A"	1394	1345	1.78
37	A"	1337	1290	0.54
38	A"	1249	1206	0.93
39	A"	1188	1147	6.51
40	A"	1020	985	0.05
41	A"	988	954	0.00
42	A"	947	914	0.82
43	A"	819	791	0.46
44	A"	366	354	0.00
45	A"	254	245	164.30
46	A"	215	207	6.44
47	A"	96	92	0.41
48	A"	35	33	16.93

Unscaled Zero Point Vibrational Energy (zpe) 36371.4 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 35109.3 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
0.19367	0.05980	0.05364

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.234	-0.349	2.198
H2	1.234	-0.349	-2.198
H3	0.516	-1.726	-1.302
H4	0.516	-1.726	1.302
H5	2.289	-1.508	-1.328
H6	2.289	-1.508	1.328
H7	0.038	1.515	0.894
H8	0.038	1.515	-0.894
H9	-1.493	-0.487	-0.902
H10	-1.493	-0.487	0.902
C11	1.324	-0.971	-1.287
C12	1.324	-0.971	1.287
C13	0.000	0.862	0.000
C14	-1.368	0.141	0.000
H15	-3.304	0.848	0.000
O16	-2.395	1.228	0.000
H17	2.136	0.579	0.000
C18	1.248	-0.086	0.000

Atom - Atom Distances (Å)

	H1	H2	H3	H4	H5	H6	H7	H8	H9	H10	C11	C12	C13	C14	H15	O16	H17	C18
H1		4.3957	3.8287	1.7930	3.8590	1.7926	2.5701	3.8031	4.1308	3.0222	3.5410	1.1062	2.7965	3.4413	5.1825	4.5269	2.5507	2.2136
H2	4.3957		1.7930	3.8287	1.7926	3.8590	3.8031	2.5701	3.0222	4.1308	1.1062	3.5410	2.7965	3.4413	5.1825	4.5269	2.5507	2.2136
H3	3.8287	1.7930		2.6036	1.7869	3.1796	3.9434	3.3009	2.3932	3.2287	1.1061	2.8152	2.9425	2.9545	4.7863	4.3472	3.1038	2.2183
H4	1.7930	3.8287	2.6036		3.1796	1.7869	3.3009	3.9434	3.2287	2.3932	2.8152	1.1061	2.9425	2.9545	4.7863	4.3472	3.1038	2.2183
H5	3.8590	1.7926	1.7869	3.1796		2.6568	4.3757	3.7944	3.9404	4.5077	1.1060	2.8394	3.5531	4.2263	6.2129	5.5858	2.4792	2.2076
H6	1.7926	3.8590	3.1796	1.7869	2.6568		3.7944	4.3757	4.5077	3.9404	2.8394	1.1060	3.5531	4.2263	6.2129	5.5858	2.4792	2.2076
H7	2.5701	3.8031	3.9434	3.3009	4.3757	3.7944		1.7877	3.0942	2.5197	3.5477	2.8257	1.1073	2.1592	3.5229	2.6078	2.4653	2.1965
H8	3.8031	2.5701	3.3009	3.9434	3.7944	4.3757	1.7877		2.5197	3.0942	2.8257	3.5477	1.1073	2.1592	3.5229	2.6078	2.4653	2.1965
H9	4.1308	3.0222	2.3932	3.2287	3.9404	4.5077	3.0942	2.5197		1.8040	2.8833	3.5996	2.2051	1.1062	2.4243	2.1383	3.8883	2.9129
H10	3.0222	4.1308	3.2287	2.3932	4.5077	3.9404	2.5197	3.0942	1.8040		3.5996	2.8833	2.2051	1.1062	2.4243	2.1383	3.8883	2.9129
C11	3.5410	1.1062	1.1061	2.8152	1.1060	2.8394	3.5477	2.8257	2.8833	3.5996		2.5742	2.6014	3.1840	5.1360	4.5082	2.1722	1.5637
C12	1.1062	3.5410	2.8152	1.1061	2.8394	1.1060	2.8257	3.5477	3.5996	2.8833	2.5742		2.6014	3.1840	5.1360	4.5082	2.1722	1.5637
C13	2.7965	2.7965	2.9425	2.9425	3.5531	3.5531	1.1073	1.1073	2.2051	2.2051	2.6014	2.6014		1.5466	3.3041	2.4233	2.1548	1.5670
C14	3.4413	3.4413	2.9545	2.9545	4.2263	4.2263	2.1592	2.1592	1.1062	1.1062	3.1840	3.1840	1.5466		2.0609	1.4960	3.5316	2.6258
H15	5.1825	5.1825	4.7863	4.7863	6.2129	6.2129	3.5229	3.5229	2.4243	2.4243	5.1360	5.1360	3.3041	2.0609		0.9852	5.4469	4.6466
O16	4.5269	4.5269	4.3472	4.3472	5.5858	5.5858	2.6078	2.6078	2.1383	2.1383	4.5082	4.5082	2.4233	1.4960	0.9852		4.5779	3.8730
H17	2.5507	2.5507	3.1038	3.1038	2.4792	2.4792	2.4653	2.4653	3.8883	3.8883	2.1722	2.1722	2.1548	3.5316	5.4469	4.5779		1.1096
C18	2.2136	2.2136	2.2183	2.2183	2.2076	2.2076	2.1965	2.1965	2.9129	2.9129	1.5637	1.5637	1.5670	2.6258	4.6466	3.8730	1.1096

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C12	H4	108.275	H1	C12	H6	108.248
H1	C12	C18	110.843	H2	C11	H3	108.275
H2	C11	H5	108.248	H2	C11	C18	110.843
H3	C11	H5	107.759	H3	C11	C18	111.217
H4	C12	H6	107.759	H4	C12	C18	111.217
H5	C11	C18	110.384	H6	C12	C18	110.384
H7	C13	H8	107.655	H7	C13	C14	107.748
H7	C13	C18	109.229	H8	C13	C14	107.748
H8	C13	C18	109.229	H9	C14	H10	109.254
H9	C14	C13	111.365	H9	C14	O16	109.607
H10	C14	C13	111.365	H10	C14	O16	109.607
C11	C18	C12	110.787	C11	C18	C13	112.390
C11	C18	H17	107.471	C12	C18	C13	112.390
C12	C18	H17	107.471	C13	C14	O16	105.573
C13	C18	H17	105.968	C14	C13	C18	114.986
C14	O16	H15	110.629

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-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, 3-methyl-)

using model chemistry: MP2/SDD

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)