CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-272.634303
Energy at 298.15K	-272.647435
Nuclear repulsion energy	256.448330

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3736	3693	21.78
2	A	3076	3041	15.73
3	A	3055	3020	42.42
4	A	3049	3014	38.31
5	A	3041	3006	34.10
6	A	2997	2962	19.78
7	A	2976	2942	50.05
8	A	2970	2936	64.99
9	A	2963	2929	33.31
10	A	2953	2919	22.39
11	A	2945	2911	11.02
12	A	2900	2867	54.85
13	A	1468	1451	2.75
14	A	1464	1447	8.11
15	A	1461	1445	10.88
16	A	1456	1439	7.44
17	A	1448	1432	10.54
18	A	1438	1422	1.95
19	A	1394	1379	2.37
20	A	1368	1353	5.60
21	A	1357	1341	7.34
22	A	1339	1323	0.77
23	A	1312	1297	1.96
24	A	1281	1266	2.12
25	A	1255	1241	9.55
26	A	1224	1210	2.13
27	A	1205	1191	22.17
28	A	1148	1135	1.44
29	A	1132	1119	2.40
30	A	1090	1078	4.07
31	A	1032	1021	67.98
32	A	1023	1011	13.67
33	A	991	980	35.37
34	A	947	937	5.72
35	A	898	888	1.33
36	A	893	883	1.68
37	A	805	796	4.35
38	A	744	735	5.78
39	A	480	475	7.12
40	A	434	429	1.69
41	A	378	374	1.70
42	A	268	265	4.55
43	A	257	254	31.99
44	A	237	235	71.34
45	A	227	224	4.64
46	A	215	213	10.73
47	A	112	111	4.74
48	A	73	72	5.54

Unscaled Zero Point Vibrational Energy (zpe) 35257.0 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 34855.1 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 PBEPBE/6-31+G**

A	B	C
0.16253	0.07460	0.05574

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	1.702	-0.014
H2	-1.818	1.650	-0.357
H3	-0.780	1.946	1.064
H4	-0.274	2.532	-0.543
O5	-2.111	-0.870	-0.240
H6	-2.591	-1.616	0.159
C7	-0.809	-0.795	0.366
H8	-0.896	-0.625	1.462
H9	-0.260	-1.744	0.210
C10	-0.044	0.372	-0.265
H11	-0.022	0.186	-1.358
C12	2.313	-0.739	-0.174
H13	3.354	-0.570	0.147
H14	1.988	-1.696	0.267
H15	2.319	-0.863	-1.271
C16	1.414	0.435	0.242
H17	1.859	1.375	-0.133
H18	1.407	0.529	1.347

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1008	1.1057	1.1033	2.9075	3.7873	2.5261	2.7578	3.4914	1.5371	2.1604	3.9375	4.7139	4.3871	4.2096	2.5402	2.6546	2.8251
H2	1.1008		1.7849	1.7881	2.5389	3.3957	2.7419	3.0546	3.7775	2.1882	2.5239	4.7748	5.6507	5.1055	4.9259	3.5039	3.6935	3.8157
H3	1.1057	1.7849		1.7835	3.3767	4.0974	2.8288	2.6037	3.8234	2.1875	3.0884	4.2782	4.9252	4.6431	4.7904	2.7872	2.9529	2.6210
H4	1.1033	1.7881	1.7835		3.8777	4.8028	3.4900	3.7902	4.3417	2.1891	2.4957	4.1855	4.8223	4.8621	4.3331	2.8032	2.4597	3.2256
O5	2.9075	2.5389	3.3767	3.8777		0.9732	1.4384	2.1058	2.0970	2.4121	2.5944	4.4264	5.4873	4.2123	4.5489	3.7895	4.5618	4.1052
H6	3.7873	3.3957	4.0974	4.8028	0.9732		1.9724	2.3563	2.3351	3.2591	3.4858	4.9923	6.0360	4.5804	5.1691	4.4999	5.3693	4.6896
C7	2.5261	2.7419	2.8288	3.4900	1.4384	1.9724		1.1121	1.1078	1.5322	2.1346	3.1688	4.1751	2.9402	3.5317	2.5436	3.4752	2.7615
H8	2.7578	3.0546	2.6037	3.7902	2.1058	2.3563	1.1121		1.7959	2.1683	3.0614	3.6033	4.4488	3.3003	4.2265	2.8184	3.7589	2.5781
H9	3.4914	3.7775	3.8234	4.3417	2.0970	2.3351	1.1078	1.7959		2.1800	2.4986	2.7884	3.8001	2.2487	3.1018	2.7478	3.7862	3.0391
C10	1.5371	2.1882	2.1875	2.1891	2.4121	3.2591	1.5322	2.1683	2.1800		1.1089	2.6066	3.5499	2.9474	2.8498	1.5444	2.1544	2.1740
H11	2.1604	2.5239	3.0884	2.4957	2.5944	3.4858	2.1346	3.0614	2.4986	1.1089		2.7759	3.7726	3.1969	2.5666	2.1640	2.5394	3.0779
C12	3.9375	4.7748	4.2782	4.1855	4.4264	4.9923	3.1688	3.6033	2.7884	2.6066	2.7759		1.1029	1.1028	1.1042	1.5360	2.1624	2.1771
H13	4.7139	5.6507	4.9252	4.8223	5.4873	6.0360	4.1751	4.4488	3.8001	3.5499	3.7726	1.1029		1.7743	1.7804	2.1873	2.4696	2.5371
H14	4.3871	5.1055	4.6431	4.8621	4.2123	4.5804	2.9402	3.3003	2.2487	2.9474	3.1969	1.1028	1.7743		1.7802	2.2071	3.0996	2.5403
H15	4.2096	4.9259	4.7904	4.3331	4.5489	5.1691	3.5317	4.2265	3.1018	2.8498	2.5666	1.1042	1.7804	1.7802		2.1901	2.5528	3.1022
C16	2.5402	3.5039	2.7872	2.8032	3.7895	4.4999	2.5436	2.8184	2.7478	1.5444	2.1640	1.5360	2.1873	2.2071	2.1901		1.1058	1.1083
H17	2.6546	3.6935	2.9529	2.4597	4.5618	5.3693	3.4752	3.7589	3.7862	2.1544	2.5394	2.1624	2.4696	3.0996	2.5528	1.1058		1.7637
H18	2.8251	3.8157	2.6210	3.2256	4.1052	4.6896	2.7615	2.5781	3.0391	2.1740	3.0779	2.1771	2.5371	2.5403	3.1022	1.1083	1.7637

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	110.776	C1	C10	H11	108.382
C1	C10	C16	111.043	H2	C1	H3	107.978
H2	C1	H4	108.437	H2	C1	C10	111.016
H3	C1	H4	107.678	H3	C1	C10	110.666
H4	C1	C10	110.941	O5	C7	H8	110.656
O5	C7	H9	110.214	O5	C7	C10	108.540
H6	O5	C7	108.198	C7	C10	H11	106.746
C7	C10	C16	111.537	H8	C7	H9	107.991
H8	C7	C10	109.136	H9	C7	C10	110.297
C10	C16	C12	115.601	C10	C16	H17	107.613
C10	C16	H18	108.974	H11	C10	C16	108.174
C12	C16	H17	108.783	C12	C16	H18	109.779
H13	C12	H14	107.112	H13	C12	H15	107.543
H13	C12	C16	110.897	H14	C12	H15	107.532
H14	C12	C16	112.485	H15	C12	C16	111.039
H17	C16	H18	105.606

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.689
2	H	0.195
3	H	0.162
4	H	0.161
5	O	-0.500
6	H	0.346
7	C	-0.304
8	H	0.145
9	H	0.137
10	C	0.223
11	H	0.165
12	C	-0.661
13	H	0.168
14	H	0.161
15	H	0.172
16	C	-0.204
17	H	0.162
18	H	0.160

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.594	-0.979	1.031	1.541
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.283	3.200	-2.689
y	3.200	-38.316	-1.753
z	-2.689	-1.753	-41.084

Traceless
	x	y	z
x	-1.583	3.200	-2.689
y	3.200	2.868	-1.753
z	-2.689	-1.753	-1.284

Polar
3z²-r²	-2.569
x²-y²	-2.968
xy	3.200
xz	-2.689
yz	-1.753

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.131	-0.177	0.029
y	-0.177	10.270	0.003
z	0.029	0.003	9.052

<r²> (average value of r²) Å²

<r²>	218.920
(<r²>)^1/2	14.796

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

using model chemistry: PBEPBE/6-31+G**

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: PBEPBE/6-31+G**

States and conformations

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