CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-271.292044
Energy at 298.15K	-271.305895
Nuclear repulsion energy	265.464047

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4168	3795	48.17
2	A	3255	2963	26.45
3	A	3242	2952	36.93
4	A	3225	2936	55.86
5	A	3212	2924	127.77
6	A	3206	2918	17.50
7	A	3197	2911	13.16
8	A	3156	2873	37.99
9	A	3154	2871	65.23
10	A	3147	2865	20.14
11	A	3144	2862	6.68
12	A	3104	2826	35.15
13	A	1638	1491	6.57
14	A	1623	1478	2.78
15	A	1619	1474	8.21
16	A	1613	1469	3.83
17	A	1608	1464	3.19
18	A	1606	1462	2.90
19	A	1552	1413	9.46
20	A	1544	1406	4.59
21	A	1538	1401	8.06
22	A	1528	1391	2.85
23	A	1496	1362	7.57
24	A	1463	1332	1.59
25	A	1450	1320	18.19
26	A	1370	1247	38.42
27	A	1289	1174	4.09
28	A	1275	1161	33.64
29	A	1246	1134	16.05
30	A	1190	1084	74.30
31	A	1146	1044	8.06
32	A	1070	974	2.36
33	A	1037	944	2.83
34	A	1026	934	15.51
35	A	1004	914	1.07
36	A	950	865	5.74
37	A	837	762	1.79
38	A	562	512	3.53
39	A	493	449	9.23
40	A	442	403	1.12
41	A	395	360	3.77
42	A	389	354	2.47
43	A	305	277	3.32
44	A	282	256	111.52
45	A	249	227	4.87
46	A	241	219	0.10
47	A	218	198	0.42
48	A	83	76	1.72

Unscaled Zero Point Vibrational Energy (zpe) 38292.9 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 34861.9 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/aug-cc-pVTZ

A	B	C
0.14796	0.09969	0.06474

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.580	-1.139	0.073
H2	-2.546	-1.061	-0.411
H3	-1.135	-2.082	-0.208
H4	-1.749	-1.153	1.146
C5	1.652	1.048	-0.046
H6	1.329	1.988	0.381
H7	2.644	0.840	0.343
H8	1.733	1.163	-1.121
O9	1.240	-1.316	-0.140
H10	2.091	-1.452	0.235
C11	0.703	-0.090	0.304
H12	0.586	-0.125	1.387
C13	-0.688	0.040	-0.321
H14	-0.551	0.013	-1.399
C15	-1.366	1.361	0.048
H16	-1.437	1.478	1.125
H17	-0.840	2.219	-0.348
H18	-2.374	1.386	-0.349

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0842	1.0798	1.0864	3.9046	4.2819	4.6716	4.2074	2.8335	3.6872	2.5228	2.7284	1.5294	2.1337	2.5092	2.8242	3.4649	2.6809
H2	1.0842		1.7544	1.7516	4.7128	4.9940	5.5782	4.8749	3.8052	4.6985	3.4659	3.7309	2.1612	2.4721	2.7323	3.1676	3.6978	2.4535
H3	1.0798	1.7544		1.7537	4.1948	4.7943	4.8082	4.4263	2.4968	3.3165	2.7585	3.0556	2.1713	2.4799	3.4602	3.8135	4.3141	3.6859
H4	1.0864	1.7516	1.7537		4.2237	4.4638	4.8899	4.7574	3.2587	3.9580	2.8024	2.5628	2.1678	3.0450	2.7696	2.6491	3.7989	3.0119
C5	3.9046	4.7128	4.1948	4.2237		1.0817	1.0855	1.0841	2.4019	2.5543	1.5232	2.1374	2.5637	2.7847	3.0360	3.3318	2.7703	4.0518
H6	4.2819	4.9940	4.7943	4.4638	1.0817		1.7459	1.7613	3.3459	3.5263	2.1716	2.4551	2.8912	3.2561	2.7872	2.9093	2.3002	3.8220
H7	4.6716	5.5782	4.8082	4.8899	1.0855	1.7459		1.7549	2.6171	2.3598	2.1520	2.5005	3.4905	3.7313	4.0543	4.2034	3.8104	5.0945
H8	4.2074	4.8749	4.4263	4.7574	1.0841	1.7613	1.7549		2.7114	2.9677	2.1593	3.0441	2.7870	2.5722	3.3184	3.8982	2.8873	4.1852
O9	2.8335	3.8052	2.4968	3.2587	2.4019	3.3459	2.6171	2.7114		0.9395	1.4101	2.0441	2.3645	2.5611	3.7408	4.0711	4.1075	4.5176
H10	3.6872	4.6985	3.3165	3.9580	2.5543	3.5263	2.3598	2.9677	0.9395		1.9455	2.3134	3.2029	3.4344	4.4606	4.6712	4.7340	5.3227
C11	2.5228	3.4659	2.7585	2.8024	1.5232	2.1716	2.1520	2.1593	1.4101	1.9455		1.0900	1.5308	2.1170	2.5401	2.7772	2.8532	3.4748
H12	2.7284	3.7309	3.0556	2.5628	2.1374	2.4551	2.5005	3.0441	2.0441	2.3134	1.0900		2.1372	3.0118	2.7948	2.5940	3.2465	3.7493
C13	1.5294	2.1612	2.1713	2.1678	2.5637	2.8912	3.4905	2.7870	2.3645	3.2029	1.5308	2.1372		1.0870	1.5298	2.1724	2.1853	2.1576
H14	2.1337	2.4721	2.4799	3.0450	2.7847	3.2561	3.7313	2.5722	2.5611	3.4344	2.1170	3.0118	1.0870		2.1384	3.0497	2.4608	2.5122
C15	2.5092	2.7323	3.4602	2.7696	3.0360	2.7872	4.0543	3.3184	3.7408	4.4606	2.5401	2.7948	1.5298	2.1384		1.0862	1.0820	1.0834
H16	2.8242	3.1676	3.8135	2.6491	3.3318	2.9093	4.2034	3.8982	4.0711	4.6712	2.7772	2.5940	2.1724	3.0497	1.0862		1.7541	1.7492
H17	3.4649	3.6978	4.3141	3.7989	2.7703	2.3002	3.8104	2.8873	4.1075	4.7340	2.8532	3.2465	2.1853	2.4608	1.0820	1.7541		1.7456
H18	2.6809	2.4535	3.6859	3.0119	4.0518	3.8220	5.0945	4.1852	4.5176	5.3227	3.4748	3.7493	2.1576	2.5122	1.0834	1.7492	1.7456

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	111.053	C1	C13	H14	108.084
C1	C13	C15	110.213	H2	C1	H3	108.331
H2	C1	H4	107.603	H2	C1	C13	110.403
H3	C1	H4	108.099	H3	C1	C13	111.479
H4	C1	C13	110.794	C5	C11	O9	109.880
C5	C11	H12	108.623	C5	C11	C13	114.162
H6	C5	H7	107.339	H6	C5	H8	108.827
H6	C5	C11	111.839	H7	C5	H8	107.967
H7	C5	C11	110.033	H8	C5	C11	110.699
O9	C11	H12	109.025	O9	C11	C13	106.956
H10	O9	C11	110.184	C11	C13	H14	106.704
C11	C13	C15	112.185	H12	C11	C13	108.083
C13	C15	H16	111.156	C13	C15	H17	112.455
C13	C15	H18	110.138	H14	C13	C15	108.421
H16	C15	H17	107.996	H16	C15	H18	107.458
H17	C15	H18	107.435

Electronic energy levels

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

Number	Element	Mulliken
1	C	-1.144
2	H	0.264
3	H	0.307
4	H	0.243
5	C	-1.084
6	H	0.292
7	H	0.249
8	H	0.268
9	O	-0.696
10	H	0.096
11	C	0.519
12	H	0.264
13	C	0.388
14	H	0.336
15	C	-1.090
16	H	0.259
17	H	0.273
18	H	0.256

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

	x	y	z	Total
	0.762	1.039	0.861	1.550
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.928	-0.742	2.099
y	-0.742	-42.385	-1.331
z	2.099	-1.331	-39.973

Traceless
	x	y	z
x	4.251	-0.742	2.099
y	-0.742	-3.934	-1.331
z	2.099	-1.331	-0.317

Polar
3z²-r²	-0.633
x²-y²	5.457
xy	-0.742
xz	2.099
yz	-1.331

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

	x	y	z
x	10.251	0.098	-0.006
y	0.098	9.711	-0.005
z	-0.006	-0.005	8.441

<r²> (average value of r²) Å²

<r²>	194.756
(<r²>)^1/2	13.956

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

using model chemistry: HF/aug-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: HF/aug-cc-pVTZ

States and conformations

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