CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-271.420604
Energy at 298.15K	-271.434196
HF Energy	-271.420604
Nuclear repulsion energy	263.610059

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3613	3425	0.69
2	A	3197	3030	7.23
3	A	3178	3012	18.11
4	A	3162	2997	27.40
5	A	3152	2988	65.87
6	A	3145	2981	12.68
7	A	3143	2978	5.95
8	A	3107	2945	12.53
9	A	3078	2917	11.82
10	A	3075	2915	32.95
11	A	3073	2913	10.66
12	A	3022	2864	42.22
13	A	1592	1509	9.52
14	A	1582	1499	10.80
15	A	1571	1489	19.44
16	A	1564	1483	7.84
17	A	1562	1480	2.58
18	A	1559	1477	4.41
19	A	1480	1403	9.76
20	A	1465	1388	26.06
21	A	1460	1384	25.61
22	A	1446	1371	1.59
23	A	1403	1330	1.77
24	A	1390	1317	8.46
25	A	1377	1305	1.48
26	A	1311	1242	25.94
27	A	1232	1168	7.12
28	A	1208	1144	16.56
29	A	1174	1112	3.56
30	A	1124	1065	64.73
31	A	1087	1030	22.55
32	A	1042	987	12.61
33	A	1001	949	1.51
34	A	981	930	0.26
35	A	965	915	23.08
36	A	902	855	7.47
37	A	807	765	3.30
38	A	525	498	3.30
39	A	471	446	8.17
40	A	416	394	0.73
41	A	384	364	2.25
42	A	373	354	10.37
43	A	304	288	11.37
44	A	280	266	124.98
45	A	262	249	0.89
46	A	228	216	0.56
47	A	221	210	0.54
48	A	80	76	1.56

Unscaled Zero Point Vibrational Energy (zpe) 36885.7 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 34960.3 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 wB97X-D/3-21G*

A	B	C
0.14430	0.10018	0.06450

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.529	-1.176	0.058
H2	-2.498	-1.159	-0.455
H3	-0.996	-2.092	-0.203
H4	-1.714	-1.176	1.140
C5	1.638	1.089	-0.066
H6	1.275	2.051	0.302
H7	2.635	0.925	0.360
H8	1.732	1.131	-1.156
O9	1.238	-1.333	-0.127
H10	2.121	-1.474	0.284
C11	0.697	-0.058	0.323
H12	0.548	-0.048	1.417
C13	-0.685	0.046	-0.332
H14	-0.519	0.028	-1.417
C15	-1.405	1.345	0.061
H16	-1.489	1.419	1.153
H17	-0.882	2.233	-0.308
H18	-2.418	1.356	-0.355

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0957	1.0912	1.0978	3.8957	4.2827	4.6745	4.1756	2.7783	3.6695	2.5058	2.7269	1.5356	2.1561	2.5243	2.8173	3.4890	2.7148
H2	1.0957		1.7851	1.7770	4.7230	5.0114	5.5996	4.8610	3.7542	4.6878	3.4678	3.7437	2.1800	2.5005	2.7807	3.2018	3.7599	2.5183
H3	1.0912	1.7851		1.7773	4.1320	4.7518	4.7547	4.3290	2.3613	3.2150	2.6985	3.0310	2.1640	2.4896	3.4711	3.7960	4.3273	3.7321
H4	1.0978	1.7770	1.7773		4.2210	4.4776	4.8926	4.7402	3.2166	3.9408	2.7806	2.5427	2.1721	3.0689	2.7591	2.6046	3.7954	3.0229
C5	3.8957	4.7230	4.1320	4.2210		1.0927	1.0971	1.0946	2.4548	2.6315	1.5332	2.1633	2.5602	2.7570	3.0561	3.3723	2.7782	4.0747
H6	4.2827	5.0114	4.7518	4.4776	1.0927		1.7669	1.7838	3.4112	3.6257	2.1870	2.4858	2.8753	3.2041	2.7819	2.9602	2.2494	3.8148
H7	4.6745	5.5996	4.7547	4.8926	1.0971	1.7669		1.7767	2.6993	2.4550	2.1733	2.5338	3.5040	3.7299	4.0729	4.2288	3.8119	5.1216
H8	4.1756	4.8610	4.3290	4.7402	1.0946	1.7838	1.7767		2.7153	3.0020	2.1614	3.0680	2.7749	2.5202	3.3716	3.9736	2.9611	4.2325
O9	2.7783	3.7542	2.3613	3.2166	2.4548	3.4112	2.6993	2.7153		0.9838	1.4561	2.1237	2.3753	2.5701	3.7671	4.0803	4.1523	4.5438
H10	3.6695	4.6878	3.2150	3.9408	2.6315	3.6257	2.4550	3.0020	0.9838		2.0086	2.4066	3.2503	3.4815	4.5199	4.7074	4.8075	5.3868
C11	2.5058	3.4678	2.6985	2.7806	1.5332	2.1870	2.1733	2.1614	1.4561	2.0086		1.1043	1.5334	2.1248	2.5408	2.7660	2.8531	3.4873
H12	2.7269	3.7437	3.0310	2.5427	2.1633	2.4858	2.5338	3.0680	2.1237	2.4066	1.1043		2.1424	3.0295	2.7556	2.5245	3.1976	3.7293
C13	1.5356	2.1800	2.1640	2.1721	2.5602	2.8753	3.5040	2.7749	2.3753	3.2503	1.5334	2.1424		1.0978	1.5365	2.1768	2.1959	2.1722
H14	2.1561	2.5005	2.4896	3.0689	2.7570	3.2041	3.7299	2.5202	2.5701	3.4815	2.1248	3.0295	1.0978		2.1688	3.0791	2.4941	2.5486
C15	2.5243	2.7807	3.4711	2.7591	3.0561	2.7819	4.0729	3.3716	3.7671	4.5199	2.5408	2.7556	1.5365	2.1688		1.0975	1.0943	1.0952
H16	2.8173	3.2018	3.7960	2.6046	3.3723	2.9602	4.2288	3.9736	4.0803	4.7074	2.7660	2.5245	2.1768	3.0791	1.0975		1.7788	1.7722
H17	3.4890	3.7599	4.3273	3.7954	2.7782	2.2494	3.8119	2.9611	4.1523	4.8075	2.8531	3.1976	2.1959	2.4941	1.0943	1.7788		1.7689
H18	2.7148	2.5183	3.7321	3.0229	4.0747	3.8148	5.1216	4.2325	4.5438	5.3868	3.4873	3.7293	2.1722	2.5486	1.0952	1.7722	1.7689

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	109.470	C1	C13	H14	108.779
C1	C13	C15	110.504	H2	C1	H3	109.425
H2	C1	H4	108.219	H2	C1	C13	110.776
H3	C1	H4	108.570	H3	C1	C13	109.774
H4	C1	C13	110.030	C5	C11	O9	110.387
C5	C11	H12	109.133	C5	C11	C13	113.209
H6	C5	H7	107.591	H6	C5	H8	109.276
H6	C5	C11	111.686	H7	C5	H8	108.325
H7	C5	C11	110.337	H8	C5	C11	109.546
O9	C11	H12	111.344	O9	C11	C13	105.198
H10	O9	C11	109.293	C11	C13	H14	106.542
C11	C13	C15	111.717	H12	C11	C13	107.519
C13	C15	H16	110.359	C13	C15	H17	112.080
C13	C15	H18	110.127	H14	C13	C15	109.714
H16	C15	H17	108.507	H16	C15	H18	107.850
H17	C15	H18	107.785

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.583
2	H	0.195
3	H	0.238
4	H	0.189
5	C	-0.623
6	H	0.209
7	H	0.195
8	H	0.222
9	O	-0.577
10	H	0.350
11	C	0.040
12	H	0.184
13	C	-0.278
14	H	0.219
15	C	-0.593
16	H	0.198
17	H	0.204
18	H	0.211

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

	x	y	z	Total
	0.995	0.968	0.980	1.699
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.530	-1.049	2.157
y	-1.049	-41.274	-1.476
z	2.157	-1.476	-39.212

Traceless
	x	y	z
x	4.712	-1.049	2.157
y	-1.049	-3.903	-1.476
z	2.157	-1.476	-0.810

Polar
3z²-r²	-1.619
x²-y²	5.743
xy	-1.049
xz	2.157
yz	-1.476

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

	x	y	z
x	8.749	-0.077	0.175
y	-0.077	7.935	0.033
z	0.175	0.033	7.065

<r²> (average value of r²) Å²

<r²>	194.969
(<r²>)^1/2	13.963

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

using model chemistry: wB97X-D/3-21G*

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: wB97X-D/3-21G*

States and conformations

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