CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-271.116344
Energy at 298.15K	-271.130118
Nuclear repulsion energy	263.483949

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4057	3652	21.06
2	A	3319	2989	29.81
3	A	3305	2976	51.38
4	A	3282	2955	75.57
5	A	3272	2946	176.98
6	A	3268	2943	19.25
7	A	3255	2931	19.21
8	A	3217	2896	29.10
9	A	3200	2881	34.68
10	A	3191	2873	95.55
11	A	3187	2869	19.45
12	A	3184	2867	28.19
13	A	1668	1502	12.11
14	A	1656	1491	6.31
15	A	1649	1485	14.18
16	A	1644	1480	6.49
17	A	1642	1478	3.08
18	A	1637	1474	6.11
19	A	1576	1419	9.76
20	A	1568	1412	17.89
21	A	1557	1402	8.76
22	A	1553	1399	1.32
23	A	1500	1351	8.31
24	A	1477	1330	4.03
25	A	1467	1321	5.99
26	A	1377	1239	21.48
27	A	1312	1181	6.10
28	A	1286	1158	27.45
29	A	1248	1124	11.45
30	A	1194	1075	123.96
31	A	1162	1046	5.53
32	A	1095	986	4.66
33	A	1059	953	1.21
34	A	1035	932	15.30
35	A	1031	928	11.83
36	A	953	858	15.37
37	A	846	762	2.14
38	A	559	503	4.39
39	A	490	441	10.97
40	A	441	397	1.18
41	A	394	354	5.29
42	A	385	346	4.55
43	A	297	267	5.74
44	A	285	257	188.64
45	A	244	220	7.92
46	A	232	209	0.73
47	A	215	193	0.95
48	A	85	76	2.52

Unscaled Zero Point Vibrational Energy (zpe) 38775.3 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 34913.3 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/SDD

A	B	C
0.14488	0.09873	0.06382

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

Geometric Data calculated at HF/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.568	-1.164	0.074
H2	-2.532	-1.111	-0.421
H3	-1.091	-2.095	-0.196
H4	-1.747	-1.171	1.147
C5	1.654	1.076	-0.047
H6	1.320	2.021	0.364
H7	2.647	0.882	0.350
H8	1.736	1.173	-1.123
O9	1.257	-1.325	-0.141
H10	2.121	-1.514	0.214
C11	0.701	-0.067	0.316
H12	0.587	-0.110	1.398
C13	-0.692	0.038	-0.325
H14	-0.546	0.009	-1.400
C15	-1.394	1.358	0.045
H16	-1.472	1.471	1.123
H17	-0.877	2.225	-0.348
H18	-2.401	1.370	-0.358

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0855	1.0801	1.0875	3.9261	4.3087	4.6930	4.2207	2.8376	3.7079	2.5312	2.7393	1.5393	2.1433	2.5285	2.8378	3.4847	2.7025
H2	1.0855		1.7590	1.7547	4.7383	5.0264	5.6026	4.8921	3.8055	4.7135	3.4764	3.7467	2.1713	2.4815	2.7588	3.1901	3.7255	2.4858
H3	1.0801	1.7590		1.7569	4.1972	4.8026	4.8098	4.4201	2.4718	3.2899	2.7542	3.0489	2.1733	2.4844	3.4748	3.8212	4.3282	3.7079
H4	1.0875	1.7547	1.7569		4.2477	4.4951	4.9147	4.7732	3.2723	3.9937	2.8105	2.5758	2.1770	3.0533	2.7816	2.6565	3.8115	3.0252
C5	3.9261	4.7383	4.1972	4.2477		1.0824	1.0864	1.0840	2.4361	2.6453	1.5325	2.1525	2.5811	2.7953	3.0628	3.3615	2.7956	4.0776
H6	4.3087	5.0264	4.8026	4.4951	1.0824		1.7479	1.7614	3.3843	3.6275	2.1780	2.4788	2.9079	3.2625	2.8122	2.9455	2.3183	3.8459
H7	4.6930	5.6026	4.8098	4.9147	1.0864	1.7479		1.7562	2.6544	2.4574	2.1655	2.5151	3.5096	3.7446	4.0803	4.2321	3.8346	5.1204
H8	4.2207	4.8921	4.4201	4.7732	1.0840	1.7614	1.7562		2.7271	3.0264	2.1643	3.0535	2.7975	2.5775	3.3465	3.9282	2.9215	4.2120
O9	2.8376	3.8055	2.4718	3.2723	2.4361	3.3843	2.6544	2.7271		0.9530	1.4500	2.0728	2.3856	2.5720	3.7770	4.1072	4.1475	4.5490
H10	3.7079	4.7135	3.2899	3.9937	2.6453	3.6275	2.4574	3.0264	0.9530		2.0305	2.3936	3.2578	3.4695	4.5429	4.7595	4.8256	5.3941
C11	2.5312	3.4764	2.7542	2.8105	1.5325	2.1780	2.1655	2.1643	1.4500	2.0305		1.0881	1.5370	2.1232	2.5483	2.7818	2.8608	3.4843
H12	2.7393	3.7467	3.0489	2.5758	2.1525	2.4788	2.5151	3.0535	2.0728	2.3936	1.0881		2.1505	3.0211	2.8124	2.6103	3.2621	3.7683
C13	1.5393	2.1713	2.1733	2.1770	2.5811	2.9079	3.5096	2.7975	2.3856	3.2578	1.5370	2.1505		1.0860	1.5407	2.1817	2.1956	2.1671
H14	2.1433	2.4815	2.4844	3.0533	2.7953	3.2625	3.7446	2.5775	2.5720	3.4695	2.1232	3.0211	1.0860		2.1518	3.0604	2.4761	2.5260
C15	2.5285	2.7588	3.4748	2.7816	3.0628	2.8122	4.0803	3.3465	3.7770	4.5429	2.5483	2.8124	1.5407	2.1518		1.0871	1.0835	1.0844
H16	2.8378	3.1901	3.8212	2.6565	3.3615	2.9455	4.2321	3.9282	4.1072	4.7595	2.7818	2.6103	2.1817	3.0604	1.0871		1.7573	1.7514
H17	3.4847	3.7255	4.3282	3.8115	2.7956	2.3183	3.8346	2.9215	4.1475	4.8256	2.8608	3.2621	2.1956	2.4761	1.0835	1.7573		1.7478
H18	2.7025	2.4858	3.7079	3.0252	4.0776	3.8459	5.1204	4.2120	4.5490	5.3941	3.4843	3.7683	2.1671	2.5260	1.0844	1.7514	1.7478

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	110.734	C1	C13	H14	108.210
C1	C13	C15	110.356	H2	C1	H3	108.632
H2	C1	H4	107.704	H2	C1	C13	110.429
H3	C1	H4	108.295	H3	C1	C13	110.916
H4	C1	C13	110.766	C5	C11	O9	109.496
C5	C11	H12	109.271	C5	C11	C13	114.467
H6	C5	H7	107.401	H6	C5	H8	108.798
H6	C5	C11	111.642	H7	C5	H8	108.032
H7	C5	C11	110.397	H8	C5	C11	110.449
O9	C11	H12	108.663	O9	C11	C13	105.968
H10	O9	C11	113.728	C11	C13	H14	106.825
C11	C13	C15	111.790	H12	C11	C13	108.806
C13	C15	H16	111.076	C13	C15	H17	112.414
C13	C15	H18	110.072	H14	C13	C15	108.778
H16	C15	H17	108.114	H16	C15	H18	107.513
H17	C15	H18	107.458

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.599
2	H	0.168
3	H	0.232
4	H	0.151
5	C	-0.607
6	H	0.186
7	H	0.166
8	H	0.192
9	O	-0.667
10	H	0.386
11	C	0.156
12	H	0.143
13	C	-0.006
14	H	0.177
15	C	-0.613
16	H	0.164
17	H	0.184
18	H	0.186

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

	x	y	z	Total
	0.956	1.379	1.159	2.039
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.249	-0.728	2.428
y	-0.728	-42.884	-1.710
z	2.428	-1.710	-40.056

Traceless
	x	y	z
x	5.221	-0.728	2.428
y	-0.728	-4.732	-1.710
z	2.428	-1.710	-0.489

Polar
3z²-r²	-0.977
x²-y²	6.635
xy	-0.728
xz	2.428
yz	-1.710

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

	x	y	z
x	8.620	-0.071	0.088
y	-0.071	8.089	0.058
z	0.088	0.058	7.041

<r²> (average value of r²) Å²

<r²>	197.104
(<r²>)^1/2	14.039

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

using model chemistry: HF/SDD

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/SDD

States and conformations

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