CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-51.393962
Energy at 298.15K	-51.407313
Nuclear repulsion energy	150.130964

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3657	3564	4.34
2	A	3109	3030	25.02
3	A	3091	3012	42.96
4	A	3075	2996	56.71
5	A	3064	2986	148.13
6	A	3061	2982	19.85
7	A	3050	2972	14.16
8	A	2988	2912	46.91
9	A	2984	2908	19.66
10	A	2979	2903	48.06
11	A	2974	2898	30.59
12	A	2940	2865	42.17
13	A	1540	1500	9.19
14	A	1529	1490	4.87
15	A	1519	1481	13.72
16	A	1514	1476	5.86
17	A	1512	1473	1.11
18	A	1509	1471	6.27
19	A	1438	1402	7.82
20	A	1429	1392	20.01
21	A	1417	1381	8.00
22	A	1408	1372	1.12
23	A	1362	1327	5.90
24	A	1343	1309	6.32
25	A	1334	1300	3.86
26	A	1257	1225	18.72
27	A	1197	1167	5.56
28	A	1176	1146	12.92
29	A	1138	1109	3.95
30	A	1082	1055	72.69
31	A	1064	1036	25.40
32	A	999	974	5.21
33	A	970	946	1.70
34	A	941	917	0.63
35	A	937	913	22.29
36	A	871	849	22.06
37	A	778	759	1.67
38	A	513	500	3.85
39	A	447	436	10.23
40	A	404	393	2.00
41	A	361	352	5.78
42	A	352	343	3.07
43	A	276	269	87.64
44	A	270	264	58.94
45	A	231	225	2.18
46	A	217	212	1.04
47	A	203	198	0.64
48	A	78	76	2.26

Unscaled Zero Point Vibrational Energy (zpe) 35793.4 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 34880.7 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 B3LYP/CEP-121G

A	B	C
0.14135	0.09654	0.06237

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.584	-1.182	0.072
H2	-2.551	-1.147	-0.449
H3	-1.082	-2.122	-0.179
H4	-1.786	-1.177	1.154
C5	1.667	1.084	-0.043
H6	1.320	2.045	0.357
H7	2.667	0.896	0.377
H8	1.766	1.169	-1.133
O9	1.269	-1.355	-0.158
H10	2.174	-1.475	0.199
C11	0.703	-0.068	0.320
H12	0.587	-0.120	1.418
C13	-0.705	0.034	-0.329
H14	-0.550	0.005	-1.420
C15	-1.415	1.368	0.038
H16	-1.504	1.483	1.129
H17	-0.886	2.246	-0.354
H18	-2.431	1.379	-0.379

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0991	1.0941	1.1014	3.9649	4.3509	4.7416	4.2666	2.8680	3.7718	2.5561	2.7668	1.5537	2.1686	2.5564	2.8685	3.5249	2.7351
H2	1.0991		1.7836	1.7770	4.7896	5.0821	5.6645	4.9470	3.8375	4.7810	3.5137	3.7935	2.1954	2.5049	2.8031	3.2413	3.7816	2.5303
H3	1.0941	1.7836		1.7791	4.2251	4.8389	4.8442	4.4553	2.4734	3.3410	2.7662	3.0565	2.1938	2.5185	3.5122	3.8576	4.3758	3.7567
H4	1.1014	1.7770	1.7791		4.2978	4.5457	4.9728	4.8325	3.3301	4.0846	2.8498	2.6109	2.1993	3.0903	2.8040	2.6749	3.8478	3.0497
C5	3.9649	4.7896	4.2251	4.2978		1.0971	1.1004	1.0978	2.4735	2.6202	1.5453	2.1801	2.6098	2.8243	3.0961	3.4046	2.8225	4.1221
H6	4.3509	5.0821	4.8389	4.5457	1.0971		1.7703	1.7848	3.4385	3.6256	2.2011	2.5199	2.9349	3.2889	2.8353	2.9814	2.3267	3.8798
H7	4.7416	5.6645	4.8442	4.9728	1.1004	1.7703		1.7794	2.7025	2.4283	2.1884	2.5384	3.5510	3.7908	4.1227	4.2788	3.8705	5.1758
H8	4.2666	4.9470	4.4553	4.8325	1.0978	1.7848	1.7794		2.7509	2.9893	2.1841	3.0923	2.8354	2.6081	3.3951	3.9886	2.9662	4.2687
O9	2.8680	3.8375	2.4734	3.3301	2.4735	3.4385	2.7025	2.7509		0.9802	1.4850	2.1157	2.4202	2.5980	3.8284	4.1715	4.2013	4.6056
H10	3.7718	4.7810	3.3410	4.0846	2.6202	3.6256	2.4283	2.9893	0.9802		2.0397	2.4173	3.2937	3.4975	4.5816	4.8110	4.8499	5.4484
C11	2.5561	3.5137	2.7662	2.8498	1.5453	2.2011	2.1884	2.1841	1.4850	2.0397		1.1062	1.5535	2.1448	2.5739	2.8161	2.8868	3.5213
H12	2.7668	3.7935	3.0565	2.6109	2.1801	2.5199	2.5384	3.0923	2.1157	2.4173	1.1062		2.1786	3.0599	2.8506	2.6503	3.3031	3.8186
C13	1.5537	2.1954	2.1938	2.1993	2.6098	2.9349	3.5510	2.8354	2.4202	3.2937	1.5535	2.1786		1.1021	1.5547	2.2053	2.2195	2.1881
H14	2.1686	2.5049	2.5185	3.0903	2.8243	3.2889	3.7908	2.6081	2.5980	3.4975	2.1448	3.0599	1.1021		2.1754	3.0973	2.5048	2.5513
C15	2.5564	2.8031	3.5122	2.8040	3.0961	2.8353	4.1227	3.3951	3.8284	4.5816	2.5739	2.8506	1.5547	2.1754		1.1009	1.0976	1.0982
H16	2.8685	3.2413	3.8576	2.6749	3.4046	2.9814	4.2788	3.9886	4.1715	4.8110	2.8161	2.6503	2.2053	3.0973	1.1009		1.7793	1.7731
H17	3.5249	3.7816	4.3758	3.8478	2.8225	2.3267	3.8705	2.9662	4.2013	4.8499	2.8868	3.3031	2.2195	2.5048	1.0976	1.7793		1.7717
H18	2.7351	2.5303	3.7567	3.0497	4.1221	3.8798	5.1758	4.2687	4.6056	5.4484	3.5213	3.8186	2.1881	2.5513	1.0982	1.7731	1.7717

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	110.704	C1	C13	H14	108.278
C1	C13	C15	110.651	H2	C1	H3	108.829
H2	C1	H4	107.718	H2	C1	C13	110.535
H3	C1	H4	108.265	H3	C1	C13	110.702
H4	C1	C13	110.702	C5	C11	O9	109.403
C5	C11	H12	109.498	C5	C11	C13	114.745
H6	C5	H7	107.334	H6	C5	H8	108.813
H6	C5	C11	111.691	H7	C5	H8	108.094
H7	C5	C11	110.485	H8	C5	C11	110.305
O9	C11	H12	108.585	O9	C11	C13	105.574
H10	O9	C11	109.977	C11	C13	H14	106.498
C11	C13	C15	111.809	H12	C11	C13	108.830
C13	C15	H16	111.127	C13	C15	H17	112.465
C13	C15	H18	109.944	H14	C13	C15	108.730
H16	C15	H17	108.061	H16	C15	H18	107.471
H17	C15	H18	107.579

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.506
2	H	0.136
3	H	0.183
4	H	0.124
5	C	-0.536
6	H	0.151
7	H	0.132
8	H	0.161
9	O	-0.488
10	H	0.326
11	C	0.106
12	H	0.100
13	C	0.083
14	H	0.121
15	C	-0.527
16	H	0.137
17	H	0.150
18	H	0.147

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

	x	y	z	Total
	0.895	1.332	0.985	1.883
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.387	-0.619	2.202
y	-0.619	-42.903	-1.505
z	2.202	-1.505	-40.460

Traceless
	x	y	z
x	5.295	-0.619	2.202
y	-0.619	-4.480	-1.505
z	2.202	-1.505	-0.815

Polar
3z²-r²	-1.631
x²-y²	6.517
xy	-0.619
xz	2.202
yz	-1.505

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

	x	y	z
x	10.426	0.007	0.110
y	0.007	9.645	0.049
z	0.110	0.049	8.517

<r²> (average value of r²) Å²

<r²>	168.358
(<r²>)^1/2	12.975

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

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

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