CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-50.002972
Energy at 298.15K	-50.016719
Nuclear repulsion energy	151.290610

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 HF/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4074	3672	17.91
2	A	3325	2997	44.27
3	A	3310	2984	74.42
4	A	3288	2963	108.01
5	A	3280	2957	227.21
6	A	3276	2953	42.37
7	A	3261	2940	22.75
8	A	3230	2912	22.56
9	A	3212	2895	48.43
10	A	3200	2884	97.83
11	A	3197	2882	31.39
12	A	3191	2877	36.66
13	A	1655	1492	11.55
14	A	1644	1482	3.90
15	A	1637	1475	12.44
16	A	1630	1470	5.84
17	A	1629	1469	2.53
18	A	1625	1465	5.17
19	A	1568	1413	9.14
20	A	1561	1407	13.67
21	A	1552	1399	1.70
22	A	1550	1397	3.40
23	A	1494	1346	9.61
24	A	1470	1325	4.23
25	A	1456	1312	8.12
26	A	1367	1232	23.30
27	A	1306	1177	5.97
28	A	1280	1154	26.44
29	A	1240	1118	11.98
30	A	1190	1073	120.13
31	A	1159	1045	5.05
32	A	1085	978	4.32
33	A	1054	950	1.05
34	A	1033	931	23.97
35	A	1025	924	1.73
36	A	953	859	15.59
37	A	843	760	2.14
38	A	554	500	4.76
39	A	486	438	11.31
40	A	436	393	1.42
41	A	389	351	5.17
42	A	380	343	5.92
43	A	294	265	10.00
44	A	286	258	188.83
45	A	244	220	3.67
46	A	231	208	0.39
47	A	217	196	0.57
48	A	82	74	2.84

Unscaled Zero Point Vibrational Energy (zpe) 38724.5 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 34906.3 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 HF/CEP-31G

A	B	C
0.14366	0.09777	0.06327

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

Geometric Data calculated at HF/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.582	-1.168	0.067
H2	-2.555	-1.104	-0.423
H3	-1.113	-2.106	-0.213
H4	-1.754	-1.179	1.146
C5	1.663	1.073	-0.045
H6	1.336	2.019	0.381
H7	2.663	0.867	0.341
H8	1.734	1.182	-1.127
O9	1.259	-1.336	-0.156
H10	2.113	-1.538	0.224
C11	0.700	-0.076	0.315
H12	0.587	-0.130	1.401
C13	-0.697	0.036	-0.334
H14	-0.547	0.010	-1.414
C15	-1.398	1.363	0.045
H16	-1.480	1.469	1.130
H17	-0.873	2.236	-0.341
H18	-2.408	1.381	-0.363

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0909	1.0854	1.0931	3.9447	4.3323	4.7157	4.2358	2.8545	3.7169	2.5424	2.7494	1.5468	2.1562	2.5378	2.8450	3.5008	2.7141
H2	1.0909		1.7679	1.7633	4.7611	5.0535	5.6300	4.9106	3.8298	4.7323	3.4926	3.7607	2.1817	2.5004	2.7652	3.1922	3.7406	2.4909
H3	1.0854	1.7679		1.7657	4.2233	4.8338	4.8381	4.4442	2.4943	3.3048	2.7731	3.0653	2.1850	2.4977	3.4904	3.8364	4.3506	3.7232
H4	1.0931	1.7633	1.7657		4.2617	4.5119	4.9340	4.7860	3.2859	3.9917	2.8163	2.5774	2.1868	3.0694	2.7927	2.6618	3.8273	3.0430
C5	3.9447	4.7611	4.2233	4.2617		1.0886	1.0919	1.0896	2.4451	2.6629	1.5409	2.1669	2.5932	2.8082	3.0758	3.3783	2.8060	4.0951
H6	4.3323	5.0535	4.8338	4.5119	1.0886		1.7579	1.7706	3.3992	3.6446	2.1899	2.4940	2.9284	3.2870	2.8311	2.9645	2.3342	3.8701
H7	4.7157	5.6300	4.8381	4.9340	1.0919	1.7579		1.7658	2.6601	2.4704	2.1776	2.5354	3.5262	3.7579	4.1018	4.2597	3.8530	5.1457
H8	4.2358	4.9106	4.4442	4.7860	1.0896	1.7706	1.7658		2.7406	3.0606	2.1747	3.0703	2.8020	2.5807	3.3491	3.9375	2.9203	4.2169
O9	2.8545	3.8298	2.4943	3.2859	2.4451	3.3992	2.6601	2.7406		0.9565	1.4572	2.0806	2.3953	2.5800	3.7930	4.1258	4.1646	4.5692
H10	3.7169	4.7323	3.3048	3.9917	2.6629	3.6446	2.4704	3.0606	0.9565		2.0355	2.3865	3.2683	3.4865	4.5581	4.7718	4.8460	5.4140
C11	2.5424	3.4926	2.7731	2.8163	1.5409	2.1899	2.1776	2.1747	1.4572	2.0355		1.0928	1.5442	2.1336	2.5584	2.7931	2.8725	3.4995
H12	2.7494	3.7607	3.0653	2.5774	2.1669	2.4940	2.5354	3.0703	2.0806	2.3865	1.0928		2.1637	3.0373	2.8295	2.6269	3.2811	3.7902
C13	1.5468	2.1817	2.1850	2.1868	2.5932	2.9284	3.5262	2.8020	2.3953	3.2683	1.5442	2.1637		1.0906	1.5486	2.1931	2.2077	2.1777
H14	2.1562	2.5004	2.4977	3.0694	2.8082	3.2870	3.7579	2.5807	2.5800	3.4865	2.1336	3.0373	1.0906		2.1643	3.0771	2.4927	2.5394
C15	2.5378	2.7652	3.4904	2.7927	3.0758	2.8311	4.1018	3.3491	3.7930	4.5581	2.5584	2.8295	1.5486	2.1643		1.0928	1.0893	1.0899
H16	2.8450	3.1922	3.8364	2.6618	3.3783	2.9645	4.2597	3.9375	4.1258	4.7718	2.7931	2.6269	2.1931	3.0771	1.0928		1.7663	1.7605
H17	3.5008	3.7406	4.3506	3.8273	2.8060	2.3342	3.8530	2.9203	4.1646	4.8460	2.8725	3.2811	2.2077	2.4927	1.0893	1.7663		1.7569
H18	2.7141	2.4909	3.7232	3.0430	4.0951	3.8701	5.1457	4.2169	4.5692	5.4140	3.4995	3.7902	2.1777	2.5394	1.0899	1.7605	1.7569

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	110.681	C1	C13	H14	108.437
C1	C13	C15	110.145	H2	C1	H3	108.651
H2	C1	H4	107.682	H2	C1	C13	110.419
H3	C1	H4	108.290	H3	C1	C13	111.008
H4	C1	C13	110.689	C5	C11	O9	109.256
C5	C11	H12	109.548	C5	C11	C13	114.403
H6	C5	H7	107.452	H6	C5	H8	108.756
H6	C5	C11	111.626	H7	C5	H8	108.093
H7	C5	C11	110.448	H8	C5	C11	110.350
O9	C11	H12	108.511	O9	C11	C13	105.855
H10	O9	C11	113.349	C11	C13	H14	106.886
C11	C13	C15	111.631	H12	C11	C13	109.075
C13	C15	H16	111.082	C13	C15	H17	112.468
C13	C15	H18	110.032	H14	C13	C15	108.941
H16	C15	H17	108.090	H16	C15	H18	107.520
H17	C15	H18	107.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.374
2	H	0.115
3	H	0.166
4	H	0.070
5	C	-0.314
6	H	0.102
7	H	0.112
8	H	0.117
9	O	-0.613
10	H	0.364
11	C	0.032
12	H	0.088
13	C	0.104
14	H	0.093
15	C	-0.392
16	H	0.090
17	H	0.117
18	H	0.123

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

	x	y	z	Total
	0.908	1.418	1.246	2.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.286	-0.702	2.555
y	-0.702	-42.896	-1.855
z	2.555	-1.855	-39.875

Traceless
	x	y	z
x	5.099	-0.702	2.555
y	-0.702	-4.815	-1.855
z	2.555	-1.855	-0.284

Polar
3z²-r²	-0.569
x²-y²	6.609
xy	-0.702
xz	2.555
yz	-1.855

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

	x	y	z
x	8.643	-0.035	0.035
y	-0.035	8.150	0.069
z	0.035	0.069	6.928

<r²> (average value of r²) Å²

<r²>	166.250
(<r²>)^1/2	12.894

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

using model chemistry: HF/CEP-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: HF/CEP-31G

States and conformations

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