CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-273.098303
Energy at 298.15K	-273.111563
HF Energy	-273.098303
Nuclear repulsion energy	264.164118

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3784	3664	12.47
2	A	3118	3019	19.06
3	A	3104	3006	28.56
4	A	3094	2996	39.95
5	A	3081	2983	97.54
6	A	3078	2981	11.38
7	A	3074	2976	10.33
8	A	3020	2925	28.04
9	A	3018	2923	46.95
10	A	3015	2919	23.69
11	A	3005	2910	10.19
12	A	2942	2849	43.52
13	A	1528	1480	6.41
14	A	1516	1468	2.61
15	A	1508	1461	10.15
16	A	1504	1456	2.63
17	A	1499	1451	3.62
18	A	1498	1451	3.21
19	A	1427	1382	6.54
20	A	1410	1366	14.42
21	A	1408	1364	2.60
22	A	1401	1356	1.15
23	A	1364	1321	4.51
24	A	1341	1299	2.54
25	A	1330	1288	12.33
26	A	1264	1224	24.49
27	A	1193	1155	3.38
28	A	1175	1138	12.97
29	A	1140	1104	5.22
30	A	1086	1051	67.85
31	A	1061	1028	18.58
32	A	984	953	3.01
33	A	962	932	3.32
34	A	940	911	17.34
35	A	924	894	0.62
36	A	885	857	11.18
37	A	778	753	1.45
38	A	510	494	3.37
39	A	450	436	8.50
40	A	398	385	1.75
41	A	351	340	1.74
42	A	346	335	3.10
43	A	275	266	2.62
44	A	246	238	91.30
45	A	230	223	3.73
46	A	215	208	0.02
47	A	202	196	0.50
48	A	76	73	1.81

Unscaled Zero Point Vibrational Energy (zpe) 35879.5 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 34742.1 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 TPSSh/cc-pVTZ

A	B	C
0.14605	0.09951	0.06440

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.577	-1.145	0.074
H2	-2.548	-1.078	-0.423
H3	-1.113	-2.093	-0.195
H4	-1.755	-1.146	1.155
C5	1.643	1.063	-0.047
H6	1.300	2.014	0.364
H7	2.641	0.870	0.359
H8	1.733	1.159	-1.132
O9	1.242	-1.331	-0.149
H10	2.091	-1.476	0.280
C11	0.703	-0.089	0.309
H12	0.573	-0.115	1.402
C13	-0.688	0.039	-0.324
H14	-0.541	0.011	-1.410
C15	-1.361	1.364	0.047
H16	-1.446	1.471	1.133
H17	-0.815	2.228	-0.336
H18	-2.371	1.401	-0.367

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0929	1.0894	1.0947	3.9063	4.2822	4.6827	4.2090	2.8336	3.6884	2.5233	2.7290	1.5328	2.1475	2.5184	2.8244	3.4824	2.7026
H2	1.0929		1.7726	1.7667	4.7213	4.9983	5.5969	4.8815	3.8079	4.7085	3.4757	3.7417	2.1716	2.4876	2.7554	3.1826	3.7339	2.4851
H3	1.0894	1.7726		1.7691	4.1923	4.7956	4.8135	4.4213	2.4750	3.2966	2.7505	3.0503	2.1772	2.4958	3.4744	3.8172	4.3336	3.7171
H4	1.0947	1.7667	1.7691		4.2276	4.4656	4.9007	4.7649	3.2731	3.9577	2.8060	2.5584	2.1743	3.0640	2.7719	2.6348	3.8068	3.0298
C5	3.9063	4.7213	4.1923	4.2276		1.0919	1.0941	1.0926	2.4292	2.5990	1.5289	2.1526	2.5613	2.7808	3.0213	3.3320	2.7359	4.0417
H6	4.2822	4.9983	4.7956	4.4656	1.0919		1.7629	1.7769	3.3844	3.5798	2.1866	2.4776	2.8855	3.2474	2.7576	2.9024	2.2378	3.7933
H7	4.6827	5.5969	4.8135	4.9007	1.0941	1.7629		1.7697	2.6565	2.4108	2.1625	2.5162	3.4981	3.7400	4.0446	4.2023	3.7776	5.0923
H8	4.2090	4.8815	4.4213	4.7649	1.0926	1.7769	1.7697		2.7215	3.0111	2.1663	3.0642	2.7870	2.5618	3.3173	3.9153	2.8752	4.1818
O9	2.8336	3.8079	2.4750	3.2731	2.4292	3.3844	2.6565	2.7215		0.9623	1.4291	2.0808	2.3727	2.5627	3.7520	4.0882	4.1148	4.5346
H10	3.6884	4.7085	3.2966	3.9577	2.5990	3.5798	2.4108	3.0111	0.9623		1.9628	2.3267	3.2219	3.4630	4.4766	4.6817	4.7483	5.3485
C11	2.5233	3.4757	2.7505	2.8060	1.5289	2.1866	2.1625	2.1663	1.4291	1.9628		1.1015	1.5331	2.1234	2.5378	2.7798	2.8439	3.4821
H12	2.7290	3.7417	3.0503	2.5584	2.1526	2.4776	2.5162	3.0642	2.0808	2.3267	1.1015		2.1434	3.0272	2.7875	2.5817	3.2313	3.7551
C13	1.5328	2.1716	2.1772	2.1743	2.5613	2.8855	3.4981	2.7870	2.3727	3.2219	1.5331	2.1434		1.0961	1.5323	2.1786	2.1934	2.1658
H14	2.1475	2.4876	2.4958	3.0640	2.7808	3.2474	3.7400	2.5618	2.5627	3.4630	2.1234	3.0272	1.0961		2.1508	3.0681	2.4787	2.5237
C15	2.5184	2.7554	3.4744	2.7719	3.0213	2.7576	4.0446	3.3173	3.7520	4.4766	2.5378	2.7875	1.5323	2.1508		1.0945	1.0917	1.0922
H16	2.8244	3.1826	3.8172	2.6348	3.3320	2.9024	4.2023	3.9153	4.0882	4.6817	2.7798	2.5817	2.1786	3.0681	1.0945		1.7691	1.7639
H17	3.4824	3.7339	4.3336	3.8068	2.7359	2.2378	3.7776	2.8752	4.1148	4.7483	2.8439	3.2313	2.1934	2.4787	1.0917	1.7691		1.7634
H18	2.7026	2.4851	3.7171	3.0298	4.0417	3.7933	5.0923	4.1818	4.5346	5.3485	3.4821	3.7551	2.1658	2.5237	1.0922	1.7639	1.7634

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	110.781	C1	C13	H14	108.407
C1	C13	C15	110.498	H2	C1	H3	108.634
H2	C1	H4	107.723	H2	C1	C13	110.480
H3	C1	H4	108.187	H3	C1	C13	111.130
H4	C1	C13	110.580	C5	C11	O9	110.369
C5	C11	H12	108.752	C5	C11	C13	113.543
H6	C5	H7	107.502	H6	C5	H8	108.861
H6	C5	C11	112.008	H7	C5	H8	108.052
H7	C5	C11	109.953	H8	C5	C11	110.341
O9	C11	H12	109.946	O9	C11	C13	106.394
H10	O9	C11	108.751	C11	C13	H14	106.546
C11	C13	C15	111.764	H12	C11	C13	107.766
C13	C15	H16	110.973	C13	C15	H17	112.328
C13	C15	H18	110.086	H14	C13	C15	108.687
H16	C15	H17	108.042	H16	C15	H18	107.541
H17	C15	H18	107.693

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.220
2	H	0.061
3	H	0.084
4	H	0.053
5	C	-0.214
6	H	0.063
7	H	0.053
8	H	0.075
9	O	-0.352
10	H	0.193
11	C	0.148
12	H	0.028
13	C	0.009
14	H	0.050
15	C	-0.230
16	H	0.060
17	H	0.070
18	H	0.069

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

	x	y	z	Total
	0.769	0.939	0.746	1.425
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	10.904	0.141	0.064
y	0.141	10.179	-0.010
z	0.064	-0.010	8.688

<r²> (average value of r²) Å²

<r²>	195.615
(<r²>)^1/2	13.986

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

using model chemistry: TPSSh/cc-pVTZ

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: TPSSh/cc-pVTZ

States and conformations

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