CCCBDB calculation results Page

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

Energy calculated at B1B95/CEP-31G

	hartrees
Energy at 0K	-51.285338
Energy at 298.15K	-51.298653
Nuclear repulsion energy	150.732856

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 B1B95/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3754	3595	4.77
2	A	3190	3055	28.46
3	A	3171	3036	43.83
4	A	3157	3023	50.22
5	A	3150	3016	160.70
6	A	3147	3013	25.90
7	A	3141	3008	10.99
8	A	3081	2950	28.16
9	A	3058	2928	12.10
10	A	3056	2926	64.73
11	A	3053	2924	28.67
12	A	3019	2891	60.25
13	A	1529	1464	20.52
14	A	1512	1448	5.44
15	A	1510	1446	3.21
16	A	1498	1434	3.70
17	A	1494	1430	9.72
18	A	1492	1428	15.13
19	A	1435	1374	20.14
20	A	1419	1359	19.44
21	A	1418	1358	11.26
22	A	1414	1353	6.04
23	A	1359	1302	6.51
24	A	1340	1283	1.38
25	A	1324	1268	7.60
26	A	1262	1209	17.16
27	A	1204	1153	6.26
28	A	1185	1134	5.37
29	A	1151	1102	5.48
30	A	1101	1054	17.23
31	A	1088	1042	105.09
32	A	999	956	13.25
33	A	982	940	7.67
34	A	960	919	6.88
35	A	941	901	0.61
36	A	897	859	16.71
37	A	791	758	2.14
38	A	511	489	3.83
39	A	453	434	9.17
40	A	395	378	1.20
41	A	373	357	3.92
42	A	347	332	6.57
43	A	289	277	43.12
44	A	275	264	124.77
45	A	240	230	1.48
46	A	209	200	0.53
47	A	198	189	0.54
48	A	80	77	2.97

Unscaled Zero Point Vibrational Energy (zpe) 36324.8 cm^-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 34781.0 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 B1B95/CEP-31G

A	B	C
0.14202	0.09822	0.06326

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

Geometric Data calculated at B1B95/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.578	-1.166	0.085
H2	-2.558	-1.123	-0.417
H3	-1.091	-2.117	-0.171
H4	-1.758	-1.153	1.175
C5	1.648	1.089	-0.037
H6	1.289	2.042	0.382
H7	2.661	0.913	0.363
H8	1.723	1.193	-1.132
O9	1.264	-1.346	-0.154
H10	2.163	-1.480	0.211
C11	0.701	-0.075	0.322
H12	0.574	-0.124	1.423
C13	-0.695	0.033	-0.333
H14	-0.537	-0.006	-1.425
C15	-1.386	1.368	0.035
H16	-1.468	1.483	1.131
H17	-0.844	2.243	-0.360
H18	-2.407	1.394	-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		1.1024	1.0986	1.1046	3.9378	4.3124	4.7295	4.2354	2.8578	3.7559	2.5379	2.7397	1.5467	2.1703	2.5421	2.8495	3.5149	2.7298
H2	1.1024		1.7894	1.7823	4.7674	5.0451	5.6564	4.9191	3.8378	4.7759	3.5027	3.7676	2.1945	2.5198	2.7902	3.2207	3.7771	2.5210
H3	1.0986	1.7894		1.7846	4.2184	4.8232	4.8518	4.4487	2.4780	3.3372	2.7611	3.0469	2.1919	2.5169	3.5036	3.8459	4.3704	3.7544
H4	1.1046	1.7823	1.7846		4.2543	4.4857	4.9455	4.7897	3.3072	4.0509	2.8174	2.5610	2.1934	3.0931	2.7922	2.6521	3.8372	3.0523
C5	3.9378	4.7674	4.2184	4.2543		1.1016	1.1039	1.1020	2.4675	2.6316	1.5429	2.1815	2.5865	2.8100	3.0473	3.3508	2.7653	4.0807
H6	4.3124	5.0451	4.8232	4.4857	1.1016		1.7779	1.7895	3.4301	3.6328	2.1978	2.5073	2.9121	3.2849	2.7795	2.9107	2.2673	3.8283
H7	4.7295	5.6564	4.8518	4.9455	1.1039	1.7779		1.7876	2.7055	2.4484	2.1952	2.5605	3.5384	3.7772	4.0857	4.2385	3.8187	5.1448
H8	4.2354	4.9191	4.4487	4.7897	1.1020	1.7895	1.7876		2.7585	3.0230	2.1830	3.0957	2.7977	2.5742	3.3248	3.9222	2.8787	4.2029
O9	2.8578	3.8378	2.4780	3.3072	2.4675	3.4301	2.7055	2.7585		0.9792	1.4694	2.1117	2.4019	2.5790	3.7977	4.1369	4.1670	4.5858
H10	3.7559	4.7759	3.3372	4.0509	2.6316	3.6328	2.4484	3.0230	0.9792		2.0303	2.4155	3.2785	3.4833	4.5534	4.7753	4.8192	5.4300
C11	2.5379	3.5027	2.7611	2.8174	1.5429	2.1978	2.1952	2.1830	1.4694	2.0303		1.1094	1.5457	2.1424	2.5535	2.7900	2.8680	3.5082
H12	2.7397	3.7676	3.0469	2.5610	2.1815	2.5073	2.5605	3.0957	2.1117	2.4155	1.1094		2.1718	3.0592	2.8270	2.6142	3.2852	3.7986
C13	1.5467	2.1945	2.1919	2.1934	2.5865	2.9121	3.5384	2.7977	2.4019	3.2785	1.5457	2.1718		1.1043	1.5478	2.2000	2.2148	2.1875
H14	2.1703	2.5198	2.5169	3.0931	2.8100	3.2849	3.7772	2.5742	2.5790	3.4833	2.1424	3.0592	1.1043		2.1775	3.1006	2.5068	2.5601
C15	2.5421	2.7902	3.5036	2.7922	3.0473	2.7795	4.0857	3.3248	3.7977	4.5534	2.5535	2.8270	1.5478	2.1775		1.1045	1.1017	1.1020
H16	2.8495	3.2207	3.8459	2.6521	3.3508	2.9107	4.2385	3.9222	4.1369	4.7753	2.7900	2.6142	2.2000	3.1006	1.1045		1.7860	1.7789
H17	3.5149	3.7771	4.3704	3.8372	2.7653	2.2673	3.8187	2.8787	4.1670	4.8192	2.8680	3.2852	2.2148	2.5068	1.1017	1.7860		1.7787
H18	2.7298	2.5210	3.7544	3.0523	4.0807	3.8283	5.1448	4.2029	4.5858	5.4300	3.5082	3.7986	2.1875	2.5601	1.1020	1.7789	1.7787

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	110.314	C1	C13	H14	108.757
C1	C13	C15	110.465	H2	C1	H3	108.778
H2	C1	H4	107.714	H2	C1	C13	110.750
H3	C1	H4	108.192	H3	C1	C13	110.774
H4	C1	C13	110.534	C5	C11	O9	109.977
C5	C11	H12	109.589	C5	C11	C13	113.745
H6	C5	H7	107.431	H6	C5	H8	108.597
H6	C5	C11	111.326	H7	C5	H8	108.266
H7	C5	C11	110.978	H8	C5	C11	110.135
O9	C11	H12	109.146	O9	C11	C13	105.592
H10	O9	C11	110.425	C11	C13	H14	106.702
C11	C13	C15	111.264	H12	C11	C13	108.650
C13	C15	H16	110.984	C13	C15	H17	112.330
C13	C15	H18	110.145	H14	C13	C15	109.230
H16	C15	H17	108.103	H16	C15	H18	107.459
H17	C15	H18	107.634

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.477
2	H	0.153
3	H	0.194
4	H	0.109
5	C	-0.420
6	H	0.139
7	H	0.151
8	H	0.153
9	O	-0.457
10	H	0.326
11	C	-0.146
12	H	0.137
13	C	0.055
14	H	0.143
15	C	-0.507
16	H	0.132
17	H	0.154
18	H	0.160

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

	x	y	z	Total
	0.935	1.366	1.060	1.966
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.090	-0.692	2.228
y	-0.692	-41.902	-1.504
z	2.228	-1.504	-39.008

Traceless
	x	y	z
x	5.365	-0.692	2.228
y	-0.692	-4.853	-1.504
z	2.228	-1.504	-0.512

Polar
3z²-r²	-1.025
x²-y²	6.812
xy	-0.692
xz	2.228
yz	-1.504

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

	x	y	z
x	9.118	0.014	0.039
y	0.014	8.464	0.074
z	0.039	0.074	7.116

<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: B1B95/CEP-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: B1B95/CEP-31G

States and conformations

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