CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-272.725063
Energy at 298.15K	-272.738252
HF Energy	-272.725063
Nuclear repulsion energy	263.445918

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3720	3675	12.30
2	A	3066	3029	14.06
3	A	3053	3016	22.08
4	A	3046	3009	29.43
5	A	3030	2994	75.04
6	A	3028	2991	11.14
7	A	3025	2988	6.36
8	A	2965	2929	29.06
9	A	2962	2927	36.38
10	A	2960	2924	20.60
11	A	2941	2905	12.94
12	A	2867	2832	45.14
13	A	1468	1450	7.06
14	A	1455	1437	3.79
15	A	1448	1430	13.54
16	A	1441	1424	4.77
17	A	1436	1419	3.62
18	A	1435	1418	3.95
19	A	1374	1357	10.01
20	A	1358	1341	8.20
21	A	1352	1336	14.45
22	A	1345	1329	2.85
23	A	1318	1302	4.41
24	A	1295	1279	1.50
25	A	1286	1271	12.78
26	A	1230	1215	21.95
27	A	1156	1142	4.66
28	A	1142	1128	7.95
29	A	1112	1099	3.11
30	A	1056	1043	75.96
31	A	1044	1032	14.61
32	A	958	946	4.11
33	A	940	928	3.81
34	A	919	908	13.89
35	A	901	890	0.58
36	A	870	860	12.34
37	A	766	757	1.42
38	A	511	505	2.80
39	A	448	443	8.73
40	A	402	397	0.94
41	A	357	353	1.10
42	A	351	347	2.71
43	A	277	274	2.76
44	A	249	246	90.33
45	A	233	230	3.57
46	A	217	214	0.18
47	A	204	201	0.58
48	A	79	78	1.68

Unscaled Zero Point Vibrational Energy (zpe) 35046.6 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 34622.6 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/Def2TZVPP

A	B	C
0.14540	0.09907	0.06411

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.579	-1.156	0.069
H2	-2.561	-1.089	-0.422
H3	-1.114	-2.107	-0.210
H4	-1.752	-1.167	1.157
C5	1.647	1.070	-0.051
H6	1.299	2.029	0.357
H7	2.651	0.886	0.361
H8	1.739	1.161	-1.143
O9	1.265	-1.331	-0.139
H10	2.143	-1.427	0.261
C11	0.705	-0.080	0.306
H12	0.577	-0.108	1.408
C13	-0.695	0.037	-0.321
H14	-0.545	0.014	-1.415
C15	-1.383	1.357	0.049
H16	-1.467	1.463	1.142
H17	-0.849	2.235	-0.336
H18	-2.402	1.384	-0.361

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0993	1.0957	1.1015	3.9216	4.3022	4.7064	4.2246	2.8570	3.7374	2.5363	2.7461	1.5351	2.1544	2.5203	2.8318	3.4922	2.7043
H2	1.0993		1.7818	1.7755	4.7440	5.0226	5.6282	4.9061	3.8433	4.7652	3.4950	3.7628	2.1815	2.5032	2.7554	3.1867	3.7401	2.4793
H3	1.0957	1.7818		1.7782	4.2122	4.8217	4.8434	4.4370	2.5027	3.3603	2.7720	3.0780	2.1872	2.5048	3.4843	3.8337	4.3522	3.7247
H4	1.1015	1.7755	1.7782		4.2447	4.4902	4.9229	4.7848	3.2875	4.0055	2.8185	2.5709	2.1798	3.0769	2.7807	2.6448	3.8234	3.0389
C5	3.9216	4.7440	4.2122	4.2447		1.0980	1.1008	1.0994	2.4328	2.5651	1.5290	2.1595	2.5742	2.7898	3.0454	3.3575	2.7692	4.0732
H6	4.3022	5.0226	4.8217	4.4902	1.0980		1.7698	1.7873	3.3959	3.5584	2.1914	2.4890	2.8991	3.2559	2.7824	2.9305	2.2668	3.8251
H7	4.7064	5.6282	4.8434	4.9229	1.1008	1.7698		1.7802	2.6622	2.3703	2.1731	2.5270	3.5190	3.7594	4.0736	4.2305	3.8152	5.1288
H8	4.2246	4.9061	4.4370	4.7848	1.0994	1.7873	1.7802		2.7277	2.9718	2.1697	3.0772	2.8040	2.5705	3.3478	3.9482	2.9158	4.2202
O9	2.8570	3.8433	2.5027	3.2875	2.4328	3.3959	2.6622	2.7277		0.9703	1.4404	2.0882	2.3964	2.5908	3.7775	4.1115	4.1498	4.5679
H10	3.7374	4.7652	3.3603	4.0055	2.5651	3.5584	2.3703	2.9718	0.9703		1.9706	2.3465	3.2461	3.4806	4.4979	4.7071	4.7667	5.3806
C11	2.5363	3.4950	2.7720	2.8185	1.5290	2.1914	2.1731	2.1697	1.4404	1.9706		1.1101	1.5389	2.1298	2.5482	2.7923	2.8617	3.4995
H12	2.7461	3.7628	3.0780	2.5709	2.1595	2.4890	2.5270	3.0772	2.0882	2.3465	1.1101		2.1523	3.0411	2.7998	2.5918	3.2514	3.7733
C13	1.5351	2.1815	2.1872	2.1798	2.5742	2.8991	3.5190	2.8040	2.3964	3.2461	1.5389	2.1523		1.1043	1.5343	2.1842	2.2038	2.1753
H14	2.1544	2.5032	2.5048	3.0769	2.7898	3.2559	3.7594	2.5705	2.5908	3.4806	2.1298	3.0411	1.1043		2.1565	3.0803	2.4879	2.5371
C15	2.5203	2.7554	3.4843	2.7807	3.0454	2.7824	4.0736	3.3478	3.7775	4.4979	2.5482	2.7998	1.5343	2.1565		1.1013	1.0979	1.0988
H16	2.8318	3.1867	3.8337	2.6448	3.3575	2.9305	4.2305	3.9482	4.1115	4.7071	2.7923	2.5918	2.1842	3.0803	1.1013		1.7790	1.7725
H17	3.4922	3.7401	4.3522	3.8234	2.7692	2.2668	3.8152	2.9158	4.1498	4.7667	2.8617	3.2514	2.2038	2.4879	1.0979	1.7790		1.7712
H18	2.7043	2.4793	3.7247	3.0389	4.0732	3.8251	5.1288	4.2202	4.5679	5.3806	3.4995	3.7733	2.1753	2.5371	1.0988	1.7725	1.7712

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	111.189	C1	C13	H14	108.314
C1	C13	C15	110.391	H2	C1	H3	108.537
H2	C1	H4	107.561	H2	C1	C13	110.713
H3	C1	H4	108.060	H3	C1	C13	111.386
H4	C1	C13	110.457	C5	C11	O9	109.994
C5	C11	H12	108.793	C5	C11	C13	114.082
H6	C5	H7	107.204	H6	C5	H8	108.855
H6	C5	C11	112.026	H7	C5	H8	108.023
H7	C5	C11	110.392	H8	C5	C11	110.210
O9	C11	H12	109.239	O9	C11	C13	107.047
H10	O9	C11	108.066	C11	C13	H14	106.199
C11	C13	C15	112.026	H12	C11	C13	107.576
C13	C15	H16	110.872	C13	C15	H17	112.652
C13	C15	H18	110.311	H14	C13	C15	108.533
H16	C15	H17	107.983	H16	C15	H18	107.342
H17	C15	H18	107.469

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.258
2	H	0.072
3	H	0.094
4	H	0.059
5	C	-0.264
6	H	0.071
7	H	0.061
8	H	0.084
9	O	-0.312
10	H	0.174
11	C	0.116
12	H	0.037
13	C	0.090
14	H	0.026
15	C	-0.274
16	H	0.069
17	H	0.078
18	H	0.077

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

	x	y	z	Total
	0.786	0.972	0.666	1.416
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.032	-0.711	1.809
y	-0.711	-42.589	-1.027
z	1.809	-1.027	-40.473

Traceless
	x	y	z
x	4.499	-0.711	1.809
y	-0.711	-3.836	-1.027
z	1.809	-1.027	-0.663

Polar
3z²-r²	-1.326
x²-y²	5.557
xy	-0.711
xz	1.809
yz	-1.027

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

	x	y	z
x	11.464	0.159	0.028
y	0.159	10.712	-0.002
z	0.028	-0.002	9.173

<r²> (average value of r²) Å²

<r²>	196.767
(<r²>)^1/2	14.027

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

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

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