CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-272.881501
Energy at 298.15K	-272.894917
Nuclear repulsion energy	264.198601

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3788	3624	10.70
2	A	3166	3029	15.67
3	A	3150	3013	24.86
4	A	3138	3002	35.07
5	A	3124	2988	85.52
6	A	3121	2986	12.01
7	A	3117	2982	7.99
8	A	3054	2922	26.76
9	A	3051	2919	44.09
10	A	3049	2917	18.56
11	A	3038	2906	15.11
12	A	2965	2837	52.76
13	A	1546	1479	6.85
14	A	1533	1467	3.99
15	A	1525	1459	12.87
16	A	1521	1455	4.08
17	A	1515	1449	2.85
18	A	1514	1448	2.94
19	A	1448	1385	9.37
20	A	1436	1374	7.15
21	A	1430	1368	11.67
22	A	1422	1360	3.30
23	A	1388	1328	7.69
24	A	1359	1300	1.08
25	A	1350	1291	19.61
26	A	1283	1227	28.76
27	A	1206	1153	4.74
28	A	1191	1139	16.06
29	A	1165	1115	7.68
30	A	1114	1066	84.81
31	A	1092	1045	4.81
32	A	998	955	5.62
33	A	978	936	4.09
34	A	963	921	12.30
35	A	940	899	1.44
36	A	908	868	6.29
37	A	794	760	2.27
38	A	527	505	3.94
39	A	463	443	8.37
40	A	413	395	0.77
41	A	369	353	4.76
42	A	365	349	3.96
43	A	288	276	16.54
44	A	279	267	98.73
45	A	241	230	0.78
46	A	226	216	0.27
47	A	210	201	0.46
48	A	81	77	1.65

Unscaled Zero Point Vibrational Energy (zpe) 36417.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34840.9 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 B3PW91/6-31G*

A	B	C
0.14615	0.09959	0.06446

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.570	-1.148	0.065
H2	-2.543	-1.090	-0.437
H3	-1.094	-2.093	-0.206
H4	-1.756	-1.159	1.148
C5	1.654	1.054	-0.056
H6	1.318	2.017	0.343
H7	2.654	0.865	0.357
H8	1.750	1.138	-1.144
O9	1.235	-1.329	-0.137
H10	2.103	-1.439	0.275
C11	0.703	-0.083	0.309
H12	0.577	-0.103	1.408
C13	-0.690	0.044	-0.321
H14	-0.541	0.023	-1.411
C15	-1.373	1.362	0.054
H16	-1.457	1.468	1.143
H17	-0.839	2.237	-0.331
H18	-2.390	1.393	-0.356

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0963	1.0926	1.0983	3.9063	4.2937	4.6879	4.2084	2.8180	3.6904	2.5223	2.7388	1.5310	2.1466	2.5170	2.8318	3.4851	2.7022
H2	1.0963		1.7771	1.7706	4.7288	5.0175	5.6089	4.8884	3.7971	4.7129	3.4800	3.7562	2.1758	2.4890	2.7607	3.1977	3.7397	2.4892
H3	1.0926	1.7771		1.7729	4.1805	4.7968	4.8070	4.4050	2.4516	3.2980	2.7450	3.0581	2.1776	2.4964	3.4754	3.8256	4.3388	3.7215
H4	1.0983	1.7706	1.7729		4.2401	4.4933	4.9163	4.7775	3.2595	3.9662	2.8127	2.5738	2.1774	3.0691	2.7747	2.6448	3.8159	3.0289
C5	3.9063	4.7288	4.1805	4.2401		1.0947	1.0979	1.0961	2.4209	2.5545	1.5264	2.1546	2.5663	2.7785	3.0451	3.3596	2.7731	4.0689
H6	4.2937	5.0175	4.7968	4.4933	1.0947		1.7638	1.7808	3.3809	3.5441	2.1882	2.4858	2.8925	3.2421	2.7856	2.9399	2.2710	3.8246
H7	4.6879	5.6089	4.8070	4.9163	1.0979	1.7638		1.7734	2.6586	2.3698	2.1689	2.5211	3.5090	3.7473	4.0690	4.2284	3.8152	5.1207
H8	4.2084	4.8884	4.4050	4.7775	1.0961	1.7808	1.7734		2.7137	2.9627	2.1675	3.0708	2.7980	2.5621	3.3528	3.9530	2.9280	4.2218
O9	2.8180	3.7971	2.4516	3.2595	2.4209	3.3809	2.6586	2.7137		0.9671	1.4261	2.0785	2.3712	2.5698	3.7519	4.0874	4.1293	4.5375
H10	3.6904	4.7129	3.2980	3.9662	2.5545	3.5441	2.3698	2.9627	0.9671		1.9489	2.3226	3.2176	3.4597	4.4693	4.6771	4.7466	5.3475
C11	2.5223	3.4800	2.7450	2.8127	1.5264	2.1882	2.1689	2.1675	1.4261	1.9489		1.1060	1.5343	2.1256	2.5425	2.7871	2.8581	3.4907
H12	2.7388	3.7562	3.0581	2.5738	2.1546	2.4858	2.5211	3.0708	2.0785	2.3226	1.1060		2.1478	3.0347	2.7897	2.5836	3.2408	3.7610
C13	1.5310	2.1758	2.1776	2.1774	2.5663	2.8925	3.5090	2.7980	2.3712	3.2176	1.5343	2.1478		1.1004	1.5307	2.1818	2.1978	2.1699
H14	2.1466	2.4890	2.4964	3.0691	2.7785	3.2421	3.7473	2.5621	2.5698	3.4597	2.1256	3.0347	1.1004		2.1515	3.0743	2.4812	2.5309
C15	2.5170	2.7607	3.4754	2.7747	3.0451	2.7856	4.0690	3.3528	3.7519	4.4693	2.5425	2.7897	1.5307	2.1515		1.0982	1.0950	1.0959
H16	2.8318	3.1977	3.8256	2.6448	3.3596	2.9399	4.2284	3.9530	4.0874	4.6771	2.7871	2.5836	2.1818	3.0743	1.0982		1.7734	1.7672
H17	3.4851	3.7397	4.3388	3.8159	2.7731	2.2710	3.8152	2.9280	4.1293	4.7466	2.8581	3.2408	2.1978	2.4812	1.0950	1.7734		1.7655
H18	2.7022	2.4892	3.7215	3.0289	4.0689	3.8246	5.1207	4.2218	4.5375	5.3475	3.4907	3.7610	2.1699	2.5309	1.0959	1.7672	1.7655

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	110.749	C1	C13	H14	108.210
C1	C13	C15	110.591	H2	C1	H3	108.555
H2	C1	H4	107.562	H2	C1	C13	110.735
H3	C1	H4	108.030	H3	C1	C13	111.096
H4	C1	C13	110.739	C5	C11	O9	110.115
C5	C11	H12	108.819	C5	C11	C13	113.957
H6	C5	H7	107.106	H6	C5	H8	108.754
H6	C5	C11	112.148	H7	C5	H8	107.860
H7	C5	C11	110.413	H8	C5	C11	110.408
O9	C11	H12	109.697	O9	C11	C13	106.395
H10	O9	C11	107.494	C11	C13	H14	106.401
C11	C13	C15	112.100	H12	C11	C13	107.771
C13	C15	H16	111.113	C13	C15	H17	112.598
C13	C15	H18	110.309	H14	C13	C15	108.604
H16	C15	H17	107.915	H16	C15	H18	107.301
H17	C15	H18	107.382

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.509	-0.518
2	H	0.158	0.122
3	H	0.195	0.140
4	H	0.153	0.116
5	C	-0.532	-0.468
6	H	0.171	0.118
7	H	0.154	0.113
8	H	0.178	0.120
9	O	-0.637	-0.661
10	H	0.400	0.417
11	C	0.123	0.292
12	H	0.129	-0.004
13	C	-0.123	0.357
14	H	0.160	0.014
15	C	-0.518	-0.547
16	H	0.161	0.131
17	H	0.168	0.120
18	H	0.169	0.137

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

	x	y	z	Total
	0.859	0.891	0.827	1.489
CHELPG
AIM
ESP	0.850	0.903	0.839	1.497

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.697	-0.957	2.007
y	-0.957	-41.150	-1.288
z	2.007	-1.288	-39.246

Traceless
	x	y	z
x	4.501	-0.957	2.007
y	-0.957	-3.678	-1.288
z	2.007	-1.288	-0.822

Polar
3z²-r²	-1.644
x²-y²	5.453
xy	-0.957
xz	2.007
yz	-1.288

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	195.064
(<r²>)^1/2	13.967

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

using model chemistry: B3PW91/6-31G*

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 (2-Butanol, 3-methyl-)

using model chemistry: B3PW91/6-31G*

States and conformations

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