CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-272.858941
Energy at 298.15K	-272.872131
Nuclear repulsion energy	260.916712

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3673	3653	8.68
2	A	3059	3043	18.53
3	A	3042	3026	29.83
4	A	3033	3017	39.90
5	A	3018	3002	95.35
6	A	3015	2999	12.56
7	A	3010	2994	11.30
8	A	2959	2943	29.10
9	A	2956	2940	58.18
10	A	2952	2937	25.79
11	A	2936	2920	15.68
12	A	2878	2863	45.86
13	A	1487	1479	8.38
14	A	1475	1468	5.01
15	A	1468	1460	12.52
16	A	1462	1454	3.49
17	A	1458	1450	2.47
18	A	1456	1448	4.42
19	A	1390	1383	6.17
20	A	1374	1367	12.24
21	A	1366	1358	4.16
22	A	1363	1356	1.10
23	A	1326	1319	7.34
24	A	1302	1295	5.50
25	A	1293	1286	7.87
26	A	1227	1221	26.38
27	A	1155	1149	2.96
28	A	1139	1133	10.60
29	A	1101	1095	4.29
30	A	1050	1044	57.04
31	A	1013	1008	25.79
32	A	965	960	3.97
33	A	937	932	1.50
34	A	911	906	0.50
35	A	902	897	24.26
36	A	850	845	18.72
37	A	758	754	1.52
38	A	509	506	2.80
39	A	443	440	9.87
40	A	404	401	0.95
41	A	360	358	2.41
42	A	354	352	2.60
43	A	275	273	2.76
44	A	264	263	111.37
45	A	236	234	1.24
46	A	220	219	0.10
47	A	206	205	0.47
48	A	77	77	1.87

Unscaled Zero Point Vibrational Energy (zpe) 35050.5 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 34864.7 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 BLYP/6-31+G**

A	B	C
0.14259	0.09686	0.06269

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.588	-1.167	0.063
H2	-2.569	-1.101	-0.436
H3	-1.114	-2.117	-0.222
H4	-1.768	-1.189	1.153
C5	1.674	1.073	-0.060
H6	1.334	2.041	0.342
H7	2.679	0.884	0.357
H8	1.770	1.159	-1.155
O9	1.258	-1.350	-0.129
H10	2.159	-1.436	0.237
C11	0.711	-0.071	0.314
H12	0.591	-0.098	1.418
C13	-0.700	0.043	-0.323
H14	-0.552	0.026	-1.420
C15	-1.401	1.373	0.055
H16	-1.499	1.474	1.151
H17	-0.864	2.257	-0.321
H18	-2.418	1.399	-0.369

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1029	1.0991	1.1051	3.9589	4.3477	4.7429	4.2620	2.8583	3.7608	2.5587	2.7795	1.5497	2.1669	2.5466	2.8582	3.5210	2.7313
H2	1.1029		1.7872	1.7819	4.7823	5.0700	5.6662	4.9441	3.8475	4.7878	3.5184	3.7985	2.1943	2.5111	2.7791	3.2088	3.7679	2.5050
H3	1.0991	1.7872		1.7835	4.2403	4.8578	4.8712	4.4630	2.4953	3.3752	2.7935	3.1109	2.2017	2.5184	3.5124	3.8643	4.3826	3.7526
H4	1.1051	1.7819	1.7835		4.2939	4.5507	4.9704	4.8327	3.2907	4.0404	2.8458	2.6124	2.1992	3.0944	2.8109	2.6768	3.8557	3.0716
C5	3.9589	4.7823	4.2403	4.2939		1.1015	1.1043	1.1027	2.4595	2.5734	1.5420	2.1751	2.6010	2.8106	3.0917	3.4197	2.8124	4.1166
H6	4.3477	5.0700	4.8578	4.5507	1.1015		1.7742	1.7917	3.4239	3.5752	2.2022	2.5064	2.9271	3.2740	2.8297	2.9997	2.3056	3.8722
H7	4.7429	5.6662	4.8712	4.9704	1.1043	1.7742		1.7858	2.6912	2.3805	2.1879	2.5399	3.5473	3.7853	4.1200	4.2932	3.8595	5.1740
H8	4.2620	4.9441	4.4630	4.8327	1.1027	1.7917	1.7858		2.7583	2.9709	2.1892	3.0972	2.8346	2.5964	3.4005	4.0126	2.9726	4.2675
O9	2.8583	3.8475	2.4953	3.2907	2.4595	3.4239	2.6912	2.7583		0.9765	1.4595	2.0997	2.4106	2.6143	3.8102	4.1492	4.1894	4.5965
H10	3.7608	4.7878	3.3752	4.0404	2.5734	3.5752	2.3805	2.9709	0.9765		1.9917	2.3768	3.2675	3.4977	4.5387	4.7633	4.8056	5.4184
C11	2.5587	3.5184	2.7935	2.8458	1.5420	2.2022	2.1879	2.1892	1.4595	1.9917		1.1115	1.5518	2.1469	2.5714	2.8237	2.8819	3.5239
H12	2.7795	3.7985	3.1109	2.6124	2.1751	2.5064	2.5399	3.0972	2.0997	2.3768	1.1115		2.1717	3.0620	2.8258	2.6281	3.2689	3.8059
C13	1.5497	2.1943	2.2017	2.1992	2.6010	2.9271	3.5473	2.8346	2.4106	3.2675	1.5518	2.1717		1.1072	1.5501	2.2045	2.2203	2.1893
H14	2.1669	2.5111	2.5184	3.0944	2.8106	3.2740	3.7853	2.5964	2.6143	3.4977	2.1469	3.0620	1.1072		2.1706	3.0993	2.5068	2.5443
C15	2.5466	2.7791	3.5124	2.8109	3.0917	2.8297	4.1200	3.4005	3.8102	4.5387	2.5714	2.8258	1.5501	2.1706		1.1049	1.1013	1.1023
H16	2.8582	3.2088	3.8643	2.6768	3.4197	2.9997	4.2932	4.0126	4.1492	4.7633	2.8237	2.6281	2.2045	3.0993	1.1049		1.7843	1.7780
H17	3.5210	3.7679	4.3826	3.8557	2.8124	2.3056	3.8595	2.9726	4.1894	4.8056	2.8819	3.2689	2.2203	2.5068	1.1013	1.7843		1.7763
H18	2.7313	2.5050	3.7526	3.0716	4.1166	3.8722	5.1740	4.2675	4.5965	5.4184	3.5239	3.8059	2.1893	2.5443	1.1023	1.7780	1.7763

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	111.176	C1	C13	H14	108.130
C1	C13	C15	110.479	H2	C1	H3	108.512
H2	C1	H4	107.608	H2	C1	C13	110.495
H3	C1	H4	108.026	H3	C1	C13	111.315
H4	C1	C13	110.761	C5	C11	O9	110.028
C5	C11	H12	109.031	C5	C11	C13	114.429
H6	C5	H7	107.092	H6	C5	H8	108.751
H6	C5	C11	111.741	H7	C5	H8	108.032
H7	C5	C11	110.445	H8	C5	C11	110.638
O9	C11	H12	108.760	O9	C11	C13	106.321
H10	O9	C11	108.052	C11	C13	H14	106.484
C11	C13	C15	111.989	H12	C11	C13	108.114
C13	C15	H16	111.156	C13	C15	H17	112.641
C13	C15	H18	110.119	H14	C13	C15	108.388
H16	C15	H17	107.951	H16	C15	H18	107.325
H17	C15	H18	107.430

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.652
2	H	0.134
3	H	0.172
4	H	0.137
5	C	-0.621
6	H	0.148
7	H	0.131
8	H	0.160
9	O	-0.508
10	H	0.328
11	C	0.156
12	H	0.110
13	C	0.368
14	H	0.125
15	C	-0.614
16	H	0.144
17	H	0.139
18	H	0.143

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

	x	y	z	Total
	0.756	1.174	0.797	1.608
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.549	-0.539	2.097
y	-0.539	-43.536	-1.241
z	2.097	-1.241	-41.196

Traceless
	x	y	z
x	4.817	-0.539	2.097
y	-0.539	-4.164	-1.241
z	2.097	-1.241	-0.653

Polar
3z²-r²	-1.306
x²-y²	5.987
xy	-0.539
xz	2.097
yz	-1.241

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>	200.928
(<r²>)^1/2	14.175

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

using model chemistry: BLYP/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 (2-Butanol, 3-methyl-)

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

States and conformations

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