CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-272.040055
Energy at 298.15K	-272.053619
HF Energy	-271.174581
Nuclear repulsion energy	256.881653

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=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3775	3557	22.76
2	A'	3189	3005	53.66
3	A'	3186	3002	44.99
4	A'	3104	2925	21.79
5	A'	3099	2920	24.28
6	A'	3084	2906	13.43
7	A'	3065	2888	35.52
8	A'	1596	1503	1.63
9	A'	1575	1484	9.37
10	A'	1572	1481	9.63
11	A'	1553	1463	2.64
12	A'	1505	1418	4.18
13	A'	1480	1394	4.88
14	A'	1418	1336	2.21
15	A'	1383	1303	23.44
16	A'	1283	1208	33.66
17	A'	1253	1181	3.66
18	A'	1161	1094	3.58
19	A'	1099	1035	82.79
20	A'	1039	979	8.73
21	A'	996	938	11.52
22	A'	831	783	5.16
23	A'	574	541	1.18
24	A'	417	393	6.63
25	A'	336	316	6.32
26	A'	270	255	0.01
27	A'	222	209	2.54
28	A"	3187	3002	12.34
29	A"	3184	3000	4.62
30	A"	3158	2975	37.22
31	A"	3110	2930	56.47
32	A"	3095	2916	8.78
33	A"	1563	1473	1.45
34	A"	1551	1461	0.64
35	A"	1462	1377	9.37
36	A"	1419	1337	0.41
37	A"	1361	1282	0.19
38	A"	1283	1208	0.01
39	A"	1222	1151	4.24
40	A"	1047	987	0.66
41	A"	1001	944	0.01
42	A"	960	904	1.05
43	A"	818	771	0.00
44	A"	381	359	0.09
45	A"	303	285	126.16
46	A"	258	243	2.74
47	A"	113	107	0.01
48	A"	61	58	10.90

Unscaled Zero Point Vibrational Energy (zpe) 37299.7 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 35143.7 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=FULL/6-31G*

A	B	C
0.20183	0.06259	0.05613

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.227	-0.338	2.163
H2	1.227	-0.338	-2.163
H3	0.485	-1.686	-1.286
H4	0.485	-1.686	1.286
H5	2.239	-1.500	-1.292
H6	2.239	-1.500	1.292
H7	0.038	1.498	0.879
H8	0.038	1.498	-0.879
H9	-1.464	-0.481	-0.887
H10	-1.464	-0.481	0.887
C11	1.294	-0.950	-1.258
C12	1.294	-0.950	1.258
C13	0.000	0.844	0.000
C14	-1.352	0.157	0.000
H15	-3.208	0.775	0.000
O16	-2.333	1.197	0.000
H17	2.101	0.568	0.000
C18	1.219	-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		4.3264	3.7770	1.7706	3.7835	1.7702	2.5366	3.7471	4.0701	2.9815	3.4759	1.0945	2.7536	3.4020	5.0582	4.4392	2.5032	2.1779
H2	4.3264		1.7706	3.7770	1.7702	3.7835	3.7471	2.5366	2.9815	4.0701	1.0945	3.4759	2.7536	3.4020	5.0582	4.4392	2.5032	2.1779
H3	3.7770	1.7706		2.5728	1.7638	3.1241	3.8764	3.2409	2.3258	3.1581	1.0941	2.7694	2.8794	2.9024	4.6204	4.2314	3.0575	2.1802
H4	1.7706	3.7770	2.5728		3.1241	1.7638	3.2409	3.8764	3.1581	2.3258	2.7694	1.0941	2.8794	2.9024	4.6204	4.2314	3.0575	2.1802
H5	3.7835	1.7702	1.7638	3.1241		2.5845	4.3069	3.7424	3.8621	4.4160	1.0944	2.7748	3.4899	4.1606	6.0429	5.4632	2.4431	2.1707
H6	1.7702	3.7835	3.1241	1.7638	2.5845		3.7424	4.3069	4.4160	3.8621	2.7748	1.0944	3.4899	4.1606	6.0429	5.4632	2.4431	2.1707
H7	2.5366	3.7471	3.8764	3.2409	4.3069	3.7424		1.7581	3.0487	2.4850	3.4836	2.7771	1.0963	2.1223	3.4398	2.5465	2.4275	2.1623
H8	3.7471	2.5366	3.2409	3.8764	3.7424	4.3069	1.7581		2.4850	3.0487	2.7771	3.4836	1.0963	2.1223	3.4398	2.5465	2.4275	2.1623
H9	4.0701	2.9815	2.3258	3.1581	3.8621	4.4160	3.0487	2.4850		1.7743	2.8220	3.5252	2.1652	1.0986	2.3252	2.0877	3.8209	2.8533
H10	2.9815	4.0701	3.1581	2.3258	4.4160	3.8621	2.4850	3.0487	1.7743		3.5252	2.8220	2.1652	1.0986	2.3252	2.0877	3.8209	2.8533
C11	3.4759	1.0945	1.0941	2.7694	1.0944	2.7748	3.4836	2.7771	2.8220	3.5252		2.5157	2.5444	3.1316	4.9824	4.3981	2.1303	1.5278
C12	1.0945	3.4759	2.7694	1.0941	2.7748	1.0944	2.7771	3.4836	3.5252	2.8220	2.5157		2.5444	3.1316	4.9824	4.3981	2.1303	1.5278
C13	2.7536	2.7536	2.8794	2.8794	3.4899	3.4899	1.0963	1.0963	2.1652	2.1652	2.5444	2.5444		1.5167	3.2088	2.3595	2.1189	1.5329
C14	3.4020	3.4020	2.9024	2.9024	4.1606	4.1606	2.1223	2.1223	1.0986	1.0986	3.1316	3.1316	1.5167		1.9563	1.4297	3.4774	2.5820
H15	5.0582	5.0582	4.6204	4.6204	6.0429	6.0429	3.4398	3.4398	2.3252	2.3252	4.9824	4.9824	3.2088	1.9563		0.9715	5.3130	4.5096
O16	4.4392	4.4392	4.2314	4.2314	5.4632	5.4632	2.5465	2.5465	2.0877	2.0877	4.3981	4.3981	2.3595	1.4297	0.9715		4.4782	3.7761
H17	2.5032	2.5032	3.0575	3.0575	2.4431	2.4431	2.4275	2.4275	3.8209	3.8209	2.1303	2.1303	2.1189	3.4774	5.3130	4.4782		1.0984
C18	2.1779	2.1779	2.1802	2.1802	2.1707	2.1707	2.1623	2.1623	2.8533	2.8533	1.5278	1.5278	1.5329	2.5820	4.5096	3.7761	1.0984

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	107.992	H1	C12	H6	107.948
H1	C12	C18	111.230	H2	C11	H3	107.992
H2	C11	H5	107.948	H2	C11	C18	111.230
H3	C11	H5	107.405	H3	C11	C18	111.438
H4	C12	H6	107.405	H4	C12	C18	111.438
H5	C11	C18	110.666	H6	C12	C18	110.666
H7	C13	H8	106.615	H7	C13	C14	107.531
H7	C13	C18	109.534	H8	C13	C14	107.531
H8	C13	C18	109.534	H9	C14	H10	107.713
H9	C14	C13	110.753	H9	C14	O16	110.641
H10	C14	C13	110.753	H10	C14	O16	110.641
C11	C18	C12	110.835	C11	C18	C13	112.469
C11	C18	H17	107.292	C12	C18	C13	112.469
C12	C18	H17	107.292	C13	C14	O16	106.373
C13	C18	H17	106.095	C14	C13	C18	115.701
C14	O16	H15	107.586

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=FULL/6-31G*

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, 3-methyl-)

using model chemistry: MP2=FULL/6-31G*

States and conformations

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