CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-273.088485
Energy at 298.15K	-273.101882
Nuclear repulsion energy	264.066169

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 B3LYP/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3842	3716	21.26
2	A	3117	3014	16.08
3	A	3104	3002	24.80
4	A	3094	2991	34.46
5	A	3079	2977	85.88
6	A	3075	2974	9.84
7	A	3070	2969	9.19
8	A	3021	2921	24.10
9	A	3019	2919	47.20
10	A	3014	2915	20.02
11	A	2999	2900	11.31
12	A	2943	2846	37.29
13	A	1522	1472	7.47
14	A	1510	1460	4.18
15	A	1503	1453	11.95
16	A	1497	1448	3.49
17	A	1493	1444	3.08
18	A	1491	1442	4.04
19	A	1427	1380	7.00
20	A	1410	1364	15.25
21	A	1409	1363	4.05
22	A	1402	1355	1.83
23	A	1371	1326	5.52
24	A	1344	1299	2.43
25	A	1335	1291	10.99
26	A	1267	1225	26.70
27	A	1191	1152	3.49
28	A	1177	1138	13.24
29	A	1144	1106	7.55
30	A	1090	1054	73.80
31	A	1060	1025	15.61
32	A	993	960	3.29
33	A	966	934	2.10
34	A	942	911	17.42
35	A	933	903	3.22
36	A	887	858	10.31
37	A	783	758	1.62
38	A	526	509	2.82
39	A	460	445	9.01
40	A	415	401	0.89
41	A	368	356	1.87
42	A	363	351	2.55
43	A	283	274	2.42
44	A	257	249	99.62
45	A	238	230	4.78
46	A	223	216	0.23
47	A	209	202	0.48
48	A	80	78	1.78

Unscaled Zero Point Vibrational Energy (zpe) 35973.2 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 34786.1 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 B3LYP/6-311+G(3df,2p)

A	B	C
0.14610	0.09918	0.06422

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.573	-1.152	0.063
H2	-2.545	-1.083	-0.428
H3	-1.111	-2.095	-0.221
H4	-1.748	-1.172	1.142
C5	1.652	1.060	-0.058
H6	1.316	2.014	0.347
H7	2.648	0.870	0.349
H8	1.741	1.152	-1.142
O9	1.246	-1.331	-0.126
H10	2.134	-1.425	0.227
C11	0.703	-0.077	0.308
H12	0.580	-0.101	1.401
C13	-0.691	0.042	-0.322
H14	-0.545	0.024	-1.408
C15	-1.380	1.358	0.055
H16	-1.469	1.458	1.140
H17	-0.848	2.232	-0.320
H18	-2.389	1.387	-0.358

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0912	1.0876	1.0935	3.9122	4.2953	4.6883	4.2118	2.8305	3.7205	2.5287	2.7438	1.5326	2.1446	2.5169	2.8258	3.4811	2.6994
H2	1.0912		1.7672	1.7627	4.7274	5.0106	5.6022	4.8868	3.8110	4.7373	3.4794	3.7517	2.1712	2.4874	2.7479	3.1746	3.7257	2.4762
H3	1.0876	1.7672		1.7646	4.1970	4.8061	4.8208	4.4186	2.4792	3.3436	2.7643	3.0761	2.1796	2.4935	3.4741	3.8218	4.3356	3.7114
H4	1.0935	1.7627	1.7646		4.2400	4.4908	4.9108	4.7734	3.2548	3.9962	2.8104	2.5748	2.1749	3.0618	2.7772	2.6447	3.8115	3.0339
C5	3.9122	4.7274	4.1970	4.2400		1.0896	1.0926	1.0913	2.4265	2.5478	1.5260	2.1513	2.5686	2.7788	3.0486	3.3666	2.7734	4.0651
H6	4.2953	5.0106	4.8061	4.4908	1.0896		1.7563	1.7726	3.3794	3.5374	2.1800	2.4757	2.8929	3.2412	2.7902	2.9487	2.2754	3.8234
H7	4.6883	5.6022	4.8208	4.9108	1.0926	1.7563		1.7671	2.6520	2.3545	2.1633	2.5155	3.5049	3.7408	4.0680	4.2335	3.8114	5.1124
H8	4.2118	4.8868	4.4186	4.7734	1.0913	1.7726	1.7671		2.7278	2.9441	2.1660	3.0636	2.7968	2.5632	3.3494	3.9507	2.9237	4.2107
O9	2.8305	3.8110	2.4792	3.2548	2.4265	3.3794	2.6520	2.7278		0.9606	1.4334	2.0709	2.3821	2.5853	3.7626	4.0933	4.1371	4.5444
H10	3.7205	4.7373	3.3436	3.9962	2.5478	3.5374	2.3545	2.9441	0.9606		1.9673	2.3553	3.2304	3.4567	4.4859	4.7044	4.7504	5.3579
C11	2.5287	3.4794	2.7643	2.8104	1.5260	2.1800	2.1633	2.1660	1.4334	1.9673		1.1000	1.5349	2.1244	2.5424	2.7874	2.8520	3.4856
H12	2.7438	3.7517	3.0761	2.5748	2.1513	2.4757	2.5155	3.0636	2.0709	2.3553	1.1000		2.1459	3.0282	2.7894	2.5881	3.2319	3.7579
C13	1.5326	2.1712	2.1796	2.1749	2.5686	2.8929	3.5049	2.7968	2.3821	3.2304	1.5349	2.1459		1.0956	1.5327	2.1796	2.1957	2.1664
H14	2.1446	2.4874	2.4935	3.0618	2.7788	3.2412	3.7408	2.5632	2.5853	3.4567	2.1244	3.0282	1.0956		2.1488	3.0666	2.4798	2.5221
C15	2.5169	2.7479	3.4741	2.7772	3.0486	2.7902	4.0680	3.3494	3.7626	4.4859	2.5424	2.7894	1.5327	2.1488		1.0932	1.0896	1.0906
H16	2.8258	3.1746	3.8218	2.6447	3.3666	2.9487	4.2335	3.9507	4.0933	4.7044	2.7874	2.5881	2.1796	3.0666	1.0932		1.7652	1.7594
H17	3.4811	3.7257	4.3356	3.8115	2.7734	2.2754	3.8114	2.9237	4.1371	4.7504	2.8520	3.2319	2.1957	2.4798	1.0896	1.7652		1.7575
H18	2.6994	2.4762	3.7114	3.0339	4.0651	3.8234	5.1124	4.2107	4.5444	5.3579	3.4856	3.7579	2.1664	2.5221	1.0906	1.7594	1.7575

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	111.047	C1	C13	H14	108.219
C1	C13	C15	110.391	H2	C1	H3	108.401
H2	C1	H4	107.576	H2	C1	C13	110.560
H3	C1	H4	108.004	H3	C1	C13	111.452
H4	C1	C13	110.716	C5	C11	O9	110.117
C5	C11	H12	108.938	C5	C11	C13	114.101
H6	C5	H7	107.190	H6	C5	H8	108.739
H6	C5	C11	111.835	H7	C5	H8	108.023
H7	C5	C11	110.312	H8	C5	C11	110.604
O9	C11	H12	108.947	O9	C11	C13	106.687
H10	O9	C11	108.919	C11	C13	H14	106.521
C11	C13	C15	111.948	H12	C11	C13	107.918
C13	C15	H16	111.093	C13	C15	H17	112.617
C13	C15	H18	110.202	H14	C13	C15	108.539
H16	C15	H17	107.935	H16	C15	H18	107.345
H17	C15	H18	107.433

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.446
2	H	0.142
3	H	0.156
4	H	0.143
5	C	-0.449
6	H	0.155
7	H	0.128
8	H	0.154
9	O	-0.666
10	H	0.228
11	C	0.351
12	H	0.133
13	C	-0.171
14	H	0.138
15	C	-0.428
16	H	0.147
17	H	0.146
18	H	0.138

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

	x	y	z	Total
	0.734	1.094	0.750	1.516
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	11.189	0.132	-0.035
y	0.132	10.590	-0.002
z	-0.035	-0.002	9.054

<r²> (average value of r²) Å²

<r²>	196.406
(<r²>)^1/2	14.014

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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: B3LYP/6-311+G(3df,2p)

States and conformations

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