CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-272.848877
Energy at 298.15K	-272.862053
Nuclear repulsion energy	261.665389

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3667	3647	4.78
2	A	3060	3044	17.05
3	A	3039	3023	27.86
4	A	3031	3014	37.55
5	A	3017	3000	78.85
6	A	3012	2996	20.75
7	A	3010	2993	6.24
8	A	2959	2942	32.85
9	A	2954	2937	39.72
10	A	2953	2937	13.35
11	A	2930	2914	17.67
12	A	2850	2834	50.53
13	A	1483	1475	4.44
14	A	1472	1464	1.56
15	A	1463	1455	7.73
16	A	1459	1451	2.48
17	A	1454	1446	2.63
18	A	1453	1445	1.70
19	A	1391	1384	5.49
20	A	1370	1362	4.12
21	A	1368	1360	8.14
22	A	1358	1351	0.09
23	A	1330	1323	5.53
24	A	1305	1298	10.27
25	A	1301	1294	8.17
26	A	1238	1231	26.92
27	A	1159	1153	3.27
28	A	1143	1137	9.17
29	A	1109	1103	4.25
30	A	1056	1051	50.99
31	A	1022	1017	23.92
32	A	965	960	3.32
33	A	938	933	2.09
34	A	911	906	8.31
35	A	906	901	10.36
36	A	858	854	10.42
37	A	758	754	1.64
38	A	507	504	2.63
39	A	443	440	7.20
40	A	400	397	0.62
41	A	356	354	2.08
42	A	352	350	2.58
43	A	278	276	3.51
44	A	256	254	86.77
45	A	232	231	0.29
46	A	216	215	0.32
47	A	204	203	0.30
48	A	76	76	1.53

Unscaled Zero Point Vibrational Energy (zpe) 35035.2 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 34842.5 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 BLYP/6-31G(2df,p)

A	B	C
0.14326	0.09754	0.06311

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.585	-1.161	0.067
H2	-2.559	-1.108	-0.444
H3	-1.099	-2.109	-0.199
H4	-1.779	-1.170	1.154
C5	1.675	1.064	-0.056
H6	1.339	2.033	0.344
H7	2.677	0.870	0.362
H8	1.774	1.148	-1.150
O9	1.244	-1.346	-0.137
H10	2.133	-1.436	0.246
C11	0.711	-0.079	0.315
H12	0.587	-0.098	1.421
C13	-0.697	0.045	-0.322
H14	-0.547	0.023	-1.417
C15	-1.392	1.376	0.051
H16	-1.486	1.484	1.145
H17	-0.852	2.255	-0.330
H18	-2.410	1.405	-0.370

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1018	1.0978	1.1040	3.9485	4.3386	4.7306	4.2539	2.8420	3.7327	2.5495	2.7709	1.5473	2.1636	2.5436	2.8574	3.5162	2.7301
H2	1.1018		1.7869	1.7791	4.7749	5.0680	5.6559	4.9367	3.8230	4.7546	3.5112	3.7944	2.1944	2.5055	2.7887	3.2243	3.7738	2.5187
H3	1.0978	1.7869		1.7812	4.2174	4.8368	4.8431	4.4467	2.4651	3.3320	2.7676	3.0836	2.1950	2.5171	3.5056	3.8551	4.3732	3.7540
H4	1.1040	1.7791	1.7812		4.2880	4.5428	4.9651	4.8280	3.2918	4.0257	2.8448	2.6114	2.1966	3.0906	2.8009	2.6697	3.8461	3.0573
C5	3.9485	4.7749	4.2174	4.2880		1.1006	1.1035	1.1018	2.4498	2.5599	1.5412	2.1715	2.5948	2.8058	3.0846	3.4073	2.8070	4.1108
H6	4.3386	5.0680	4.8368	4.5428	1.1006		1.7732	1.7900	3.4143	3.5603	2.2040	2.5034	2.9218	3.2706	2.8242	2.9872	2.3029	3.8672
H7	4.7306	5.6559	4.8431	4.9651	1.1035	1.7732		1.7833	2.6863	2.3725	2.1845	2.5355	3.5403	3.7789	4.1127	4.2807	3.8543	5.1673
H8	4.2539	4.9367	4.4467	4.8280	1.1018	1.7900	1.7833		2.7441	2.9590	2.1876	3.0939	2.8300	2.5932	3.3942	4.0013	2.9658	4.2639
O9	2.8420	3.8230	2.4651	3.2918	2.4498	3.4143	2.6863	2.7441		0.9725	1.4466	2.1008	2.3950	2.5923	3.7935	4.1355	4.1713	4.5793
H10	3.7327	4.7546	3.3320	4.0257	2.5599	3.5603	2.3725	2.9590	0.9725		1.9671	2.3583	3.2445	3.4753	4.5137	4.7365	4.7824	5.3936
C11	2.5495	3.5112	2.7676	2.8448	1.5412	2.2040	2.1845	2.1876	1.4466	1.9671		1.1125	1.5499	2.1431	2.5708	2.8209	2.8826	3.5227
H12	2.7709	3.7944	3.0836	2.6114	2.1715	2.5034	2.5355	3.0939	2.1008	2.3583	1.1125		2.1688	3.0584	2.8223	2.6221	3.2673	3.8007
C13	1.5473	2.1944	2.1950	2.1966	2.5948	2.9218	3.5403	2.8300	2.3950	3.2445	1.5499	2.1688		1.1061	1.5465	2.2007	2.2154	2.1875
H14	2.1636	2.5055	2.5171	3.0906	2.8058	3.2706	3.7789	2.5932	2.5923	3.4753	2.1431	3.0584	1.1061		2.1678	3.0955	2.5017	2.5451
C15	2.5436	2.7887	3.5056	2.8009	3.0846	2.8242	4.1127	3.3942	3.7935	4.5137	2.5708	2.8223	1.5465	2.1678		1.1038	1.1003	1.1014
H16	2.8574	3.2243	3.8551	2.6697	3.4073	2.9872	4.2807	4.0013	4.1355	4.7365	2.8209	2.6221	2.2007	3.0955	1.1038		1.7815	1.7761
H17	3.5162	3.7738	4.3732	3.8461	2.8070	2.3029	3.8543	2.9658	4.1713	4.7824	2.8826	3.2673	2.2154	2.5017	1.1003	1.7815		1.7751
H18	2.7301	2.5187	3.7540	3.0573	4.1108	3.8672	5.1673	4.2639	4.5793	5.3936	3.5227	3.8007	2.1875	2.5451	1.1014	1.7761	1.7751

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	110.811	C1	C13	H14	108.107
C1	C13	C15	110.604	H2	C1	H3	108.664
H2	C1	H4	107.518	H2	C1	C13	110.739
H3	C1	H4	107.988	H3	C1	C13	111.029
H4	C1	C13	110.781	C5	C11	O9	110.119
C5	C11	H12	108.753	C5	C11	C13	114.166
H6	C5	H7	107.127	H6	C5	H8	108.737
H6	C5	C11	112.004	H7	C5	H8	107.920
H7	C5	C11	110.281	H8	C5	C11	110.623
O9	C11	H12	109.667	O9	C11	C13	106.070
H10	O9	C11	107.180	C11	C13	H14	106.391
C11	C13	C15	112.252	H12	C11	C13	107.975
C13	C15	H16	111.173	C13	C15	H17	112.560
C13	C15	H18	110.267	H14	C13	C15	108.475
H16	C15	H17	107.856	H16	C15	H18	107.304
H17	C15	H18	107.460

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.357
2	H	0.087
3	H	0.117
4	H	0.089
5	C	-0.375
6	H	0.104
7	H	0.085
8	H	0.107
9	O	-0.392
10	H	0.259
11	C	0.147
12	H	0.040
13	C	0.106
14	H	0.056
15	C	-0.364
16	H	0.096
17	H	0.098
18	H	0.097

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

	x	y	z	Total
	0.787	0.820	0.662	1.315
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.487	-0.873	1.710
y	-0.873	-41.590	-1.045
z	1.710	-1.045	-39.649

Traceless
	x	y	z
x	4.132	-0.873	1.710
y	-0.873	-3.522	-1.045
z	1.710	-1.045	-0.610

Polar
3z²-r²	-1.221
x²-y²	5.102
xy	-0.873
xz	1.710
yz	-1.045

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

	x	y	z
x	10.236	0.045	0.111
y	0.045	9.371	-0.007
z	0.111	-0.007	7.999

<r²> (average value of r²) Å²

<r²>	198.905
(<r²>)^1/2	14.103

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

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

States and conformations

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