CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-272.757472
Energy at 298.15K	-272.770858
Nuclear repulsion energy	263.922012

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3683	3512	2.99
2	A	3176	3029	11.92
3	A	3167	3020	23.06
4	A	3150	3005	32.59
5	A	3139	2994	74.15
6	A	3136	2991	30.65
7	A	3130	2985	10.90
8	A	3060	2918	15.02
9	A	3057	2915	62.15
10	A	3052	2910	17.62
11	A	3050	2909	11.17
12	A	2992	2854	45.44
13	A	1562	1490	5.62
14	A	1549	1478	8.27
15	A	1536	1465	17.00
16	A	1534	1463	8.46
17	A	1530	1459	2.42
18	A	1524	1454	4.56
19	A	1459	1391	6.35
20	A	1448	1381	20.03
21	A	1439	1372	11.76
22	A	1425	1359	3.32
23	A	1390	1326	4.66
24	A	1369	1306	5.28
25	A	1358	1295	5.10
26	A	1286	1226	18.36
27	A	1222	1165	4.45
28	A	1200	1145	12.90
29	A	1166	1112	3.72
30	A	1110	1059	44.89
31	A	1099	1048	52.99
32	A	1017	970	8.61
33	A	993	947	1.00
34	A	967	922	13.97
35	A	953	909	12.26
36	A	905	863	16.12
37	A	801	763	1.91
38	A	525	501	4.61
39	A	462	441	9.27
40	A	409	390	2.38
41	A	372	354	1.13
42	A	360	344	7.54
43	A	282	269	74.98
44	A	271	258	78.85
45	A	221	211	0.06
46	A	210	200	0.02
47	A	207	198	2.60
48	A	81	77	2.35

Unscaled Zero Point Vibrational Energy (zpe) 36515.2 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 34824.5 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 B1B95/6-31G

A	B	C
0.14489	0.10014	0.06449

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

Geometric Data calculated at B1B95/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.551	-1.165	0.069
H2	-2.516	-1.135	-0.444
H3	-1.041	-2.095	-0.185
H4	-1.745	-1.163	1.149
C5	1.637	1.076	-0.053
H6	1.279	2.036	0.327
H7	2.634	0.907	0.369
H8	1.733	1.140	-1.140
O9	1.247	-1.329	-0.141
H10	2.126	-1.474	0.253
C11	0.696	-0.062	0.319
H12	0.568	-0.094	1.414
C13	-0.690	0.039	-0.323
H14	-0.529	0.013	-1.409
C15	-1.386	1.352	0.047
H16	-1.473	1.453	1.136
H17	-0.852	2.227	-0.333
H18	-2.398	1.374	-0.368

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0944	1.0908	1.0969	3.8982	4.2800	4.6791	4.1905	2.8104	3.6944	2.5150	2.7284	1.5310	2.1489	2.5223	2.8274	3.4864	2.7117
H2	1.0944		1.7796	1.7707	4.7211	5.0052	5.5997	4.8701	3.7807	4.7070	3.4716	3.7485	2.1745	2.4896	2.7753	3.2059	3.7527	2.5123
H3	1.0908	1.7796		1.7735	4.1522	4.7653	4.7775	4.3673	2.4132	3.2569	2.7209	3.0250	2.1668	2.4906	3.4718	3.8101	4.3284	3.7290
H4	1.0969	1.7707	1.7735		4.2295	4.4774	4.9054	4.7580	3.2622	3.9854	2.8027	2.5614	2.1730	3.0667	2.7686	2.6292	3.8057	3.0267
C5	3.8982	4.7211	4.1522	4.2295		1.0928	1.0957	1.0938	2.4375	2.6146	1.5227	2.1592	2.5615	2.7679	3.0367	3.3508	2.7560	4.0575
H6	4.2800	5.0052	4.7653	4.4774	1.0928		1.7640	1.7781	3.3972	3.6119	2.1775	2.4947	2.8786	3.2211	2.7651	2.9273	2.2386	3.7996
H7	4.6791	5.5997	4.7775	4.9054	1.0957	1.7640		1.7734	2.6802	2.4379	2.1675	2.5221	3.5043	3.7373	4.0568	4.2136	3.7925	5.1064
H8	4.1905	4.8701	4.3673	4.7580	1.0938	1.7781	1.7734		2.7074	2.9887	2.1568	3.0668	2.7843	2.5417	3.3439	3.9446	2.9175	4.2086
O9	2.8104	3.7807	2.4132	3.2622	2.4375	3.3972	2.6802	2.7074		0.9745	1.4561	2.0986	2.3779	2.5617	3.7619	4.0947	4.1330	4.5427
H10	3.6944	4.7070	3.2569	3.9854	2.6146	3.6119	2.4379	2.9887	0.9745		2.0112	2.3835	3.2482	3.4678	4.5125	4.7226	4.7863	5.3815
C11	2.5150	3.4716	2.7209	2.8027	1.5227	2.1775	2.1675	2.1568	1.4561	2.0112		1.1027	1.5304	2.1198	2.5309	2.7688	2.8388	3.4788
H12	2.7284	3.7485	3.0250	2.5614	2.1592	2.4947	2.5221	3.0668	2.0986	2.3835	1.1027		2.1485	3.0309	2.7885	2.5763	3.2335	3.7583
C13	1.5310	2.1745	2.1668	2.1730	2.5615	2.8786	3.5043	2.7843	2.3779	3.2482	1.5304	2.1485		1.0988	1.5313	2.1770	2.1939	2.1679
H14	2.1489	2.4896	2.4906	3.0667	2.7679	3.2211	3.7373	2.5417	2.5617	3.4678	2.1198	3.0309	1.0988		2.1559	3.0727	2.4824	2.5351
C15	2.5223	2.7753	3.4718	2.7686	3.0367	2.7651	4.0568	3.3439	3.7619	4.5125	2.5309	2.7885	1.5313	2.1559		1.0967	1.0935	1.0939
H16	2.8274	3.2059	3.8101	2.6292	3.3508	2.9273	4.2136	3.9446	4.0947	4.7226	2.7688	2.5763	2.1770	3.0727	1.0967		1.7733	1.7668
H17	3.4864	3.7527	4.3284	3.8057	2.7560	2.2386	3.7925	2.9175	4.1330	4.7863	2.8388	3.2335	2.1939	2.4824	1.0935	1.7733		1.7660
H18	2.7117	2.5123	3.7290	3.0267	4.0575	3.7996	5.1064	4.2086	4.5427	5.3815	3.4788	3.7583	2.1679	2.5351	1.0939	1.7668	1.7660

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	110.478	C1	C13	H14	108.482
C1	C13	C15	110.905	H2	C1	H3	109.055
H2	C1	H4	107.818	H2	C1	C13	110.742
H3	C1	H4	108.325	H3	C1	C13	110.350
H4	C1	C13	110.475	C5	C11	O9	109.807
C5	C11	H12	109.616	C5	C11	C13	114.069
H6	C5	H7	107.423	H6	C5	H8	108.817
H6	C5	C11	111.670	H7	C5	H8	108.181
H7	C5	C11	110.689	H8	C5	C11	109.954
O9	C11	H12	109.426	O9	C11	C13	105.514
H10	O9	C11	110.102	C11	C13	H14	106.304
C11	C13	C15	111.509	H12	C11	C13	108.269
C13	C15	H16	110.783	C13	C15	H17	112.333
C13	C15	H18	110.227	H14	C13	C15	109.001
H16	C15	H17	108.129	H16	C15	H18	107.518
H17	C15	H18	107.673

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.445
2	H	0.141
3	H	0.188
4	H	0.136
5	C	-0.465
6	H	0.158
7	H	0.141
8	H	0.169
9	O	-0.621
10	H	0.363
11	C	0.081
12	H	0.135
13	C	-0.136
14	H	0.160
15	C	-0.458
16	H	0.146
17	H	0.152
18	H	0.156

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

	x	y	z	Total
	0.946	1.153	1.004	1.798
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.420	-0.842	2.167
y	-0.842	-41.522	-1.543
z	2.167	-1.543	-39.560

Traceless
	x	y	z
x	5.121	-0.842	2.167
y	-0.842	-4.031	-1.543
z	2.167	-1.543	-1.089

Polar
3z²-r²	-2.179
x²-y²	6.102
xy	-0.842
xz	2.167
yz	-1.543

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

	x	y	z
x	9.255	-0.076	0.153
y	-0.076	8.461	0.046
z	0.153	0.046	7.463

<r²> (average value of r²) Å²

<r²>	195.058
(<r²>)^1/2	13.966

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

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

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