CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-272.633023
Energy at 298.15K	-272.646213
Nuclear repulsion energy	263.141718

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3715	3677	7.73
2	A	3082	3051	13.11
3	A	3066	3034	21.24
4	A	3058	3026	28.73
5	A	3043	3012	66.50
6	A	3040	3008	15.33
7	A	3038	3007	4.28
8	A	2971	2941	28.47
9	A	2968	2937	35.24
10	A	2967	2937	13.61
11	A	2949	2919	15.43
12	A	2856	2827	51.52
13	A	1470	1455	5.32
14	A	1457	1442	2.15
15	A	1449	1434	10.62
16	A	1445	1430	4.85
17	A	1438	1423	3.17
18	A	1437	1422	2.28
19	A	1380	1365	9.58
20	A	1359	1345	5.31
21	A	1350	1336	12.17
22	A	1343	1329	1.61
23	A	1320	1307	5.76
24	A	1295	1281	2.18
25	A	1289	1276	16.14
26	A	1234	1221	21.98
27	A	1158	1146	4.22
28	A	1144	1132	8.36
29	A	1120	1108	3.98
30	A	1063	1052	80.55
31	A	1051	1040	5.74
32	A	955	945	4.71
33	A	939	930	4.26
34	A	923	913	10.30
35	A	899	890	0.51
36	A	876	866	8.41
37	A	766	758	1.57
38	A	509	504	2.78
39	A	447	443	7.33
40	A	398	394	0.65
41	A	356	352	1.41
42	A	350	347	3.54
43	A	280	277	6.10
44	A	260	257	85.30
45	A	232	230	0.25
46	A	214	212	0.39
47	A	203	201	0.42
48	A	78	77	1.51

Unscaled Zero Point Vibrational Energy (zpe) 35117.9 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 34756.1 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 PBEPBE/6-31G(2df,p)

A	B	C
0.14486	0.09901	0.06402

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.574	-1.152	0.065
H2	-2.549	-1.103	-0.447
H3	-1.085	-2.102	-0.195
H4	-1.769	-1.155	1.153
C5	1.660	1.057	-0.056
H6	1.319	2.026	0.341
H7	2.664	0.869	0.364
H8	1.760	1.138	-1.151
O9	1.234	-1.339	-0.132
H10	2.130	-1.412	0.233
C11	0.705	-0.083	0.312
H12	0.573	-0.095	1.420
C13	-0.692	0.045	-0.323
H14	-0.539	0.023	-1.419
C15	-1.378	1.367	0.052
H16	-1.463	1.473	1.148
H17	-0.839	2.248	-0.332
H18	-2.400	1.399	-0.360

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1024	1.0990	1.1048	3.9182	4.3068	4.7043	4.2234	2.8207	3.7169	2.5295	2.7494	1.5366	2.1578	2.5269	2.8416	3.5008	2.7149
H2	1.1024		1.7892	1.7803	4.7472	5.0378	5.6320	4.9077	3.8030	4.7383	3.4939	3.7742	2.1868	2.5012	2.7791	3.2185	3.7638	2.5082
H3	1.0990	1.7892		1.7828	4.1873	4.8072	4.8159	4.4163	2.4420	3.3164	2.7458	3.0631	2.1862	2.5121	3.4899	3.8370	4.3583	3.7427
H4	1.1048	1.7803	1.7828		4.2559	4.5077	4.9362	4.7978	3.2709	4.0140	2.8244	2.5842	2.1857	3.0850	2.7802	2.6461	3.8276	3.0353
C5	3.9182	4.7472	4.1873	4.2559		1.1014	1.1043	1.1027	2.4351	2.5303	1.5319	2.1650	2.5745	2.7860	3.0558	3.3729	2.7818	4.0856
H6	4.3068	5.0378	4.8072	4.5077	1.1014		1.7740	1.7917	3.3997	3.5345	2.1968	2.4942	2.9003	3.2503	2.7918	2.9496	2.2716	3.8364
H7	4.7043	5.6320	4.8159	4.9362	1.1043	1.7740		1.7850	2.6772	2.3465	2.1781	2.5327	3.5232	3.7619	4.0843	4.2437	3.8280	5.1424
H8	4.2234	4.9077	4.4163	4.7978	1.1027	1.7917	1.7850		2.7297	2.9252	2.1782	3.0885	2.8096	2.5687	3.3685	3.9733	2.9423	4.2423
O9	2.8207	3.8030	2.4420	3.2709	2.4351	3.3997	2.6772	2.7297		0.9707	1.4338	2.0959	2.3796	2.5794	3.7657	4.1012	4.1475	4.5555
H10	3.7169	4.7383	3.3164	4.0140	2.5303	3.5345	2.3465	2.9252	0.9707		1.9505	2.3597	3.2248	3.4514	4.4795	4.6981	4.7466	5.3643
C11	2.5295	3.4939	2.7458	2.8244	1.5319	2.1968	2.1781	2.1782	1.4338	1.9505		1.1152	1.5403	2.1347	2.5515	2.7963	2.8688	3.5055
H12	2.7494	3.7742	3.0631	2.5842	2.1650	2.4942	2.5327	3.0885	2.0959	2.3597	1.1152		2.1576	3.0509	2.7956	2.5839	3.2479	3.7731
C13	1.5366	2.1868	2.1862	2.1857	2.5745	2.9003	3.5232	2.8096	2.3796	3.2248	1.5403	2.1576		1.1076	1.5357	2.1898	2.2073	2.1794
H14	2.1578	2.5012	2.5121	3.0850	2.7860	3.2503	3.7619	2.5687	2.5794	3.4514	2.1347	3.0509	1.1076		2.1624	3.0900	2.4944	2.5454
C15	2.5269	2.7791	3.4899	2.7802	3.0558	2.7918	4.0843	3.3685	3.7657	4.4795	2.5515	2.7956	1.5357	2.1624		1.1047	1.1013	1.1022
H16	2.8416	3.2185	3.8370	2.6461	3.3729	2.9496	4.2437	3.9733	4.1012	4.6981	2.7963	2.5839	2.1898	3.0900	1.1047		1.7833	1.7771
H17	3.5008	3.7638	4.3583	3.8276	2.7818	2.2716	3.8280	2.9423	4.1475	4.7466	2.8688	3.2479	2.2073	2.4944	1.1013	1.7833		1.7769
H18	2.7149	2.5082	3.7427	3.0353	4.0856	3.8364	5.1424	4.2423	4.5555	5.3643	3.5055	3.7731	2.1794	2.5454	1.1022	1.7771	1.7769

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	110.592	C1	C13	H14	108.290
C1	C13	C15	110.673	H2	C1	H3	108.733
H2	C1	H4	107.533	H2	C1	C13	110.847
H3	C1	H4	107.985	H3	C1	C13	111.002
H4	C1	C13	110.621	C5	C11	O9	110.347
C5	C11	H12	108.727	C5	C11	C13	113.862
H6	C5	H7	107.081	H6	C5	H8	108.763
H6	C5	C11	112.040	H7	C5	H8	107.955
H7	C5	C11	110.377	H8	C5	C11	110.477
O9	C11	H12	109.993	O9	C11	C13	106.225
H10	O9	C11	106.838	C11	C13	H14	106.300
C11	C13	C15	112.097	H12	C11	C13	107.609
C13	C15	H16	111.014	C13	C15	H17	112.623
C13	C15	H18	110.339	H14	C13	C15	108.706
H16	C15	H17	107.879	H16	C15	H18	107.272
H17	C15	H18	107.495

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.422
2	H	0.115
3	H	0.144
4	H	0.115
5	C	-0.445
6	H	0.130
7	H	0.112
8	H	0.133
9	O	-0.411
10	H	0.276
11	C	0.122
12	H	0.067
13	C	0.036
14	H	0.089
15	C	-0.429
16	H	0.122
17	H	0.124
18	H	0.125

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

	x	y	z	Total
	0.824	0.810	0.627	1.315
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.032	-0.906	1.651
y	-0.906	-41.306	-0.977
z	1.651	-0.977	-39.408

Traceless
	x	y	z
x	4.325	-0.906	1.651
y	-0.906	-3.586	-0.977
z	1.651	-0.977	-0.739

Polar
3z²-r²	-1.478
x²-y²	5.274
xy	-0.906
xz	1.651
yz	-0.977

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

	x	y	z
x	10.218	0.066	0.096
y	0.066	9.348	-0.004
z	0.096	-0.004	8.014

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

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