CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-272.672681
Energy at 298.15K	-272.686149
Nuclear repulsion energy	264.827209

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3807	3621	12.67
2	A	3180	3024	14.48
3	A	3164	3009	23.24
4	A	3153	2999	32.46
5	A	3138	2984	80.64
6	A	3135	2981	13.24
7	A	3132	2978	7.30
8	A	3066	2915	30.93
9	A	3063	2913	36.89
10	A	3060	2910	18.04
11	A	3051	2901	12.92
12	A	2975	2830	52.57
13	A	1548	1472	7.05
14	A	1536	1460	3.68
15	A	1527	1452	13.43
16	A	1523	1448	4.70
17	A	1516	1442	3.25
18	A	1515	1441	2.89
19	A	1453	1382	10.65
20	A	1440	1370	6.38
21	A	1433	1363	12.60
22	A	1425	1356	5.08
23	A	1392	1324	8.27
24	A	1363	1297	0.69
25	A	1354	1287	21.00
26	A	1288	1225	28.33
27	A	1211	1152	5.63
28	A	1198	1140	17.82
29	A	1174	1116	7.47
30	A	1125	1070	81.54
31	A	1102	1048	7.16
32	A	1000	951	5.63
33	A	983	935	5.03
34	A	970	923	10.05
35	A	942	896	1.08
36	A	916	871	6.10
37	A	800	761	2.16
38	A	531	505	3.96
39	A	467	444	8.39
40	A	415	395	0.82
41	A	372	354	3.91
42	A	368	350	5.37
43	A	291	277	24.53
44	A	284	270	90.90
45	A	244	232	0.72
46	A	227	216	0.26
47	A	212	201	0.47
48	A	83	79	1.64

Unscaled Zero Point Vibrational Energy (zpe) 36576.9 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 34784.6 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/6-31G*

A	B	C
0.14676	0.10025	0.06485

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.528	-1.168	0.039
H2	-2.510	-1.127	-0.443
H3	-1.024	-2.086	-0.271
H4	-1.680	-1.204	1.123
C5	1.684	1.058	-0.082
H6	1.343	2.040	0.248
H7	2.664	0.879	0.375
H8	1.809	1.069	-1.169
O9	1.227	-1.313	-0.104
H10	2.089	-1.414	0.330
C11	0.702	-0.057	0.306
H12	0.571	-0.057	1.399
C13	-0.689	0.062	-0.333
H14	-0.553	0.065	-1.421
C15	-1.438	1.336	0.085
H16	-1.572	1.358	1.172
H17	-0.918	2.246	-0.219
H18	-2.429	1.350	-0.378

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0947	1.0921	1.0949	3.9104	4.3103	4.6773	4.1952	2.7628	3.6370	2.5062	2.7373	1.5346	2.1456	2.5060	2.7689	3.4775	2.7071
H2	1.0947		1.7771	1.7742	4.7433	5.0353	5.6093	4.8993	3.7573	4.6723	3.4679	3.7463	2.1777	2.4918	2.7376	3.1089	3.7364	2.4798
H3	1.0921	1.7771		1.7747	4.1539	4.7848	4.7757	4.3340	2.3857	3.2404	2.7257	3.0740	2.1744	2.4843	3.4650	3.7738	4.3331	3.7141
H4	1.0949	1.7742	1.7747		4.2293	4.5194	4.8750	4.7527	3.1567	3.8566	2.7671	2.5415	2.1687	3.0580	2.7543	2.5650	3.7793	3.0560
C5	3.9104	4.7433	4.1539	4.2293		1.0909	1.0957	1.0938	2.4152	2.5390	1.5356	2.1626	2.5861	2.7897	3.1391	3.5018	2.8636	4.1341
H6	4.3103	5.0353	4.7848	4.5194	1.0909		1.7634	1.7802	3.3737	3.5349	2.1932	2.5134	2.8948	3.2062	2.8732	3.1322	2.3177	3.8849
H7	4.6773	5.6093	4.7757	4.8750	1.0957	1.7634		1.7748	2.6644	2.3647	2.1746	2.5109	3.5228	3.7728	4.1374	4.3363	3.8794	5.1696
H8	4.1952	4.8993	4.3340	4.7527	1.0938	1.7802	1.7748		2.6737	2.9141	2.1603	3.0650	2.8199	2.5785	3.4908	4.1217	3.1179	4.3201
O9	2.7628	3.7573	2.3857	3.1567	2.4152	3.3737	2.6644	2.6737		0.9698	1.4220	2.0654	2.3694	2.6084	3.7624	4.0736	4.1569	4.5318
H10	3.6370	4.6723	3.2404	3.8566	2.5390	3.5349	2.3647	2.9141	0.9698		1.9406	2.2994	3.2145	3.4975	4.4789	4.6681	4.7683	5.3436
C11	2.5062	3.4679	2.7257	2.7671	1.5356	2.1932	2.1746	2.1603	1.4220	1.9406		1.1010	1.5353	2.1381	2.5628	2.8144	2.8638	3.5001
H12	2.7373	3.7463	3.0740	2.5415	2.1626	2.5134	2.5109	3.0650	2.0654	2.2994	1.1010		2.1453	3.0383	2.7756	2.5780	3.1843	3.7602
C13	1.5346	2.1777	2.1744	2.1687	2.5861	2.8948	3.5228	2.8199	2.3694	3.2145	1.5353	2.1453		1.0964	1.5361	2.1735	2.1989	2.1658
H14	2.1456	2.4918	2.4843	3.0580	2.7897	3.2062	3.7728	2.5785	2.6084	3.4975	2.1381	3.0383	1.0964		2.1601	3.0710	2.5162	2.5021
C15	2.5060	2.7376	3.4650	2.7543	3.1391	2.8732	4.1374	3.4908	3.7624	4.4789	2.5628	2.7756	1.5361	2.1601		1.0949	1.0914	1.0937
H16	2.7689	3.1089	3.7738	2.5650	3.5018	3.1322	4.3363	4.1217	4.0736	4.6681	2.8144	2.5780	2.1735	3.0710	1.0949		1.7748	1.7707
H17	3.4775	3.7364	4.3331	3.7793	2.8636	2.3177	3.8794	3.1179	4.1569	4.7683	2.8638	3.1843	2.1989	2.5162	1.0914	1.7748		1.7633
H18	2.7071	2.4798	3.7141	3.0560	4.1341	3.8849	5.1696	4.3201	4.5318	5.3436	3.5001	3.7602	2.1658	2.5021	1.0937	1.7707	1.7633

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	109.446	C1	C13	H14	108.117
C1	C13	C15	109.390	H2	C1	H3	108.715
H2	C1	H4	108.244	H2	C1	C13	110.722
H3	C1	H4	108.483	H3	C1	C13	110.614
H4	C1	C13	109.994	C5	C11	O9	109.430
C5	C11	H12	109.099	C5	C11	C13	114.729
H6	C5	H7	107.495	H6	C5	H8	109.140
H6	C5	C11	112.123	H7	C5	H8	108.311
H7	C5	C11	110.344	H8	C5	C11	109.337
O9	C11	H12	109.236	O9	C11	C13	106.426
H10	O9	C11	106.935	C11	C13	H14	107.500
C11	C13	C15	113.111	H12	C11	C13	107.790
C13	C15	H16	110.274	C13	C15	H17	112.529
C13	C15	H18	109.745	H14	C13	C15	109.145
H16	C15	H17	108.545	H16	C15	H18	108.006
H17	C15	H18	107.602

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.513
2	H	0.161
3	H	0.197
4	H	0.155
5	C	-0.537
6	H	0.173
7	H	0.156
8	H	0.179
9	O	-0.639
10	H	0.403
11	C	0.121
12	H	0.131
13	C	-0.131
14	H	0.162
15	C	-0.522
16	H	0.163
17	H	0.170
18	H	0.172

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

	x	y	z	Total
	0.874	0.889	0.813	1.488
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.768	-0.972	1.982
y	-0.972	-41.267	-1.260
z	1.982	-1.260	-39.372

Traceless
	x	y	z
x	4.551	-0.972	1.982
y	-0.972	-3.697	-1.260
z	1.982	-1.260	-0.854

Polar
3z²-r²	-1.709
x²-y²	5.499
xy	-0.972
xz	1.982
yz	-1.260

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

	x	y	z
x	9.368	0.010	0.125
y	0.010	8.562	0.015
z	0.125	0.015	7.569

<r²> (average value of r²) Å²

<r²>	194.174
(<r²>)^1/2	13.935

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

using model chemistry: HSEh1PBE/6-31G*

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: HSEh1PBE/6-31G*

States and conformations

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