CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-271.192444
Energy at 298.15K	-271.205985
HF Energy	-271.192444
Nuclear repulsion energy	264.000519

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3545	3415	0.43
2	A	3185	3068	6.76
3	A	3167	3051	18.82
4	A	3146	3030	27.93
5	A	3137	3022	69.70
6	A	3134	3019	8.03
7	A	3128	3014	4.17
8	A	3080	2967	20.28
9	A	3065	2952	10.15
10	A	3061	2949	28.58
11	A	3059	2947	13.23
12	A	2997	2887	41.58
13	A	1580	1522	12.56
14	A	1572	1514	5.21
15	A	1559	1502	18.26
16	A	1556	1499	9.56
17	A	1551	1495	0.72
18	A	1548	1491	5.44
19	A	1468	1414	8.29
20	A	1451	1398	28.56
21	A	1446	1393	22.10
22	A	1431	1378	1.39
23	A	1393	1342	2.96
24	A	1378	1328	7.18
25	A	1367	1316	2.59
26	A	1299	1251	22.82
27	A	1228	1183	6.70
28	A	1201	1157	15.37
29	A	1168	1125	2.74
30	A	1114	1073	63.85
31	A	1087	1047	22.22
32	A	1031	993	12.99
33	A	996	960	1.79
34	A	973	938	0.52
35	A	963	927	21.46
36	A	905	872	8.48
37	A	804	774	3.01
38	A	519	500	3.60
39	A	468	451	7.94
40	A	407	392	0.94
41	A	369	356	3.98
42	A	365	352	9.43
43	A	292	281	8.78
44	A	278	268	120.29
45	A	248	239	0.56
46	A	229	220	0.02
47	A	226	218	0.48
48	A	86	83	1.64

Unscaled Zero Point Vibrational Energy (zpe) 36628.3 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 35284.1 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 HSEh1PBE/3-21G

A	B	C
0.14490	0.10057	0.06479

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.495	-1.186	0.041
H2	-2.473	-1.186	-0.453
H3	-0.944	-2.084	-0.250
H4	-1.654	-1.208	1.126
C5	1.694	1.079	-0.081
H6	1.355	2.071	0.223
H7	2.669	0.905	0.390
H8	1.825	1.057	-1.167
O9	1.208	-1.327	-0.106
H10	2.087	-1.485	0.320
C11	0.699	-0.033	0.317
H12	0.543	-0.005	1.410
C13	-0.685	0.068	-0.338
H14	-0.530	0.064	-1.424
C15	-1.465	1.332	0.079
H16	-1.606	1.341	1.167
H17	-0.962	2.255	-0.217
H18	-2.454	1.327	-0.392

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0963	1.0936	1.0968	3.9133	4.3323	4.6729	4.1850	2.7105	3.6049	2.4940	2.7238	1.5404	2.1546	2.5183	2.7686	3.4920	2.7243
H2	1.0963		1.7859	1.7798	4.7573	5.0719	5.6151	4.9005	3.7003	4.6349	3.4621	3.7363	2.1868	2.5061	2.7635	3.1243	3.7656	2.5133
H3	1.0936	1.7859		1.7796	4.1223	4.7729	4.7329	4.2865	2.2857	3.1412	2.6888	3.0478	2.1699	2.4832	3.4714	3.7657	4.3399	3.7333
H4	1.0968	1.7798	1.7796		4.2302	4.5415	4.8678	4.7426	3.1176	3.8361	2.7517	2.5203	2.1707	3.0640	2.7538	2.5500	3.7789	3.0614
C5	3.9133	4.7573	4.1223	4.2302		1.0914	1.0976	1.0945	2.4545	2.6256	1.5440	2.1730	2.5977	2.7896	3.1727	3.5371	2.9074	4.1662
H6	4.3323	5.0719	4.7729	4.5415	1.0914		1.7650	1.7844	3.4169	3.6325	2.2060	2.5256	2.9142	3.2094	2.9193	3.1925	2.3659	3.9294
H7	4.6729	5.6151	4.7329	4.8678	1.0976	1.7650		1.7780	2.7131	2.4613	2.1833	2.5279	3.5335	3.7734	4.1680	4.3669	3.9216	5.1995
H8	4.1850	4.9005	4.2865	4.7426	1.0945	1.7844	1.7780		2.6810	2.9569	2.1581	3.0679	2.8227	2.5690	3.5292	4.1594	3.1793	4.3569
O9	2.7105	3.7003	2.2857	3.1176	2.4545	3.4169	2.7131	2.6810		0.9894	1.4530	2.1178	2.3630	2.5875	3.7742	4.0805	4.1893	4.5309
H10	3.6049	4.6349	3.1412	3.8361	2.6256	3.6325	2.4613	2.9569	0.9894		2.0090	2.4006	3.2453	3.5063	4.5397	4.7263	4.8555	5.3879
C11	2.4940	3.4621	2.6888	2.7517	1.5440	2.2060	2.1833	2.1581	1.4530	2.0090		1.1043	1.5349	2.1338	2.5693	2.8145	2.8773	3.5056
H12	2.7238	3.7363	3.0478	2.5203	2.1730	2.5256	2.5279	3.0679	2.1178	2.4006	1.1043		2.1373	3.0312	2.7544	2.5466	3.1652	3.7411
C13	1.5404	2.1868	2.1699	2.1707	2.5977	2.9142	3.5335	2.8227	2.3630	3.2453	1.5349	2.1373		1.0974	1.5422	2.1754	2.2078	2.1711
H14	2.1546	2.5061	2.4832	3.0640	2.7896	3.2094	3.7734	2.5690	2.5875	3.5063	2.1338	3.0312	1.0974		2.1776	3.0826	2.5388	2.5219
C15	2.5183	2.7635	3.4714	2.7538	3.1727	2.9193	4.1680	3.5292	3.7742	4.5397	2.5693	2.7544	1.5422	2.1776		1.0968	1.0927	1.0951
H16	2.7686	3.1243	3.7657	2.5500	3.5371	3.1925	4.3669	4.1594	4.0805	4.7263	2.8145	2.5466	2.1754	3.0826	1.0968		1.7795	1.7745
H17	3.4920	3.7656	4.3399	3.7789	2.9074	2.3659	3.9216	3.1793	4.1893	4.8555	2.8773	3.1652	2.2078	2.5388	1.0927	1.7795		1.7656
H18	2.7243	2.5133	3.7333	3.0614	4.1662	3.9294	5.1995	4.3569	4.5309	5.3879	3.5056	3.7411	2.1711	2.5219	1.0951	1.7745	1.7656

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	108.382	C1	C13	H14	108.369
C1	C13	C15	109.557	H2	C1	H3	109.271
H2	C1	H4	108.497	H2	C1	C13	110.945
H3	C1	H4	108.667	H3	C1	C13	109.770
H4	C1	C13	109.647	C5	C11	O9	109.927
C5	C11	H12	109.148	C5	C11	C13	115.069
H6	C5	H7	107.480	H6	C5	H8	109.438
H6	C5	C11	112.533	H7	C5	H8	108.412
H7	C5	C11	110.343	H8	C5	C11	108.556
O9	C11	H12	111.084	O9	C11	C13	104.499
H10	O9	C11	109.204	C11	C13	H14	107.144
C11	C13	C15	113.223	H12	C11	C13	107.031
C13	C15	H16	109.886	C13	C15	H17	112.724
C13	C15	H18	109.652	H14	C13	C15	110.027
H16	C15	H17	108.722	H16	C15	H18	108.111
H17	C15	H18	107.617

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.594
2	H	0.199
3	H	0.241
4	H	0.195
5	C	-0.636
6	H	0.214
7	H	0.200
8	H	0.227
9	O	-0.564
10	H	0.346
11	C	0.024
12	H	0.191
13	C	-0.294
14	H	0.225
15	C	-0.605
16	H	0.204
17	H	0.210
18	H	0.216

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

	x	y	z	Total
	1.008	0.967	0.922	1.674
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.633	-1.029	2.057
y	-1.029	-41.401	-1.363
z	2.057	-1.363	-39.366

Traceless
	x	y	z
x	4.751	-1.029	2.057
y	-1.029	-3.901	-1.363
z	2.057	-1.363	-0.849

Polar
3z²-r²	-1.699
x²-y²	5.768
xy	-1.029
xz	2.057
yz	-1.363

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

	x	y	z
x	8.908	-0.065	0.178
y	-0.065	8.032	0.033
z	0.178	0.033	7.057

<r²> (average value of r²) Å²

<r²>	194.403
(<r²>)^1/2	13.943

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

using model chemistry: HSEh1PBE/3-21G

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: HSEh1PBE/3-21G

States and conformations

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