CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-272.940874
Energy at 298.15K	-272.954337
Nuclear repulsion energy	264.569031

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3818	3675	8.04
2	A	3144	3026	18.42
3	A	3126	3010	29.09
4	A	3115	2999	41.68
5	A	3101	2986	96.26
6	A	3097	2982	19.70
7	A	3093	2978	8.92
8	A	3036	2923	38.52
9	A	3033	2920	45.36
10	A	3030	2917	21.07
11	A	3023	2910	9.22
12	A	2955	2845	51.11
13	A	1535	1478	7.91
14	A	1521	1464	6.04
15	A	1514	1457	16.99
16	A	1507	1450	6.52
17	A	1502	1446	2.75
18	A	1500	1444	4.79
19	A	1437	1383	8.94
20	A	1423	1370	7.85
21	A	1415	1362	17.81
22	A	1408	1355	6.33
23	A	1378	1326	5.76
24	A	1349	1299	0.59
25	A	1344	1294	20.06
26	A	1277	1229	27.46
27	A	1199	1155	6.02
28	A	1184	1140	14.42
29	A	1156	1113	5.09
30	A	1109	1067	87.70
31	A	1086	1046	7.38
32	A	994	957	5.02
33	A	973	937	4.23
34	A	957	921	12.91
35	A	935	900	1.26
36	A	902	869	7.91
37	A	791	761	2.38
38	A	527	507	4.46
39	A	463	446	9.44
40	A	413	398	1.37
41	A	370	356	4.93
42	A	366	353	5.17
43	A	293	283	56.18
44	A	284	273	65.75
45	A	244	234	1.33
46	A	226	218	0.68
47	A	211	203	0.46
48	A	82	79	1.60

Unscaled Zero Point Vibrational Energy (zpe) 36220.8 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 34869.8 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 B3PW91/6-311G*

A	B	C
0.14644	0.09990	0.06463

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.569	-1.146	0.073
H2	-2.537	-1.099	-0.436
H3	-1.091	-2.091	-0.185
H4	-1.764	-1.148	1.152
C5	1.648	1.055	-0.047
H6	1.315	2.014	0.358
H7	2.647	0.865	0.362
H8	1.746	1.147	-1.133
O9	1.237	-1.325	-0.146
H10	2.098	-1.448	0.264
C11	0.701	-0.084	0.308
H12	0.578	-0.116	1.405
C13	-0.690	0.041	-0.319
H14	-0.541	0.013	-1.408
C15	-1.370	1.360	0.046
H16	-1.448	1.480	1.133
H17	-0.840	2.231	-0.349
H18	-2.386	1.390	-0.356

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	1.0904	1.0965	3.9001	4.2875	4.6798	4.2071	2.8198	3.6841	2.5172	2.7287	1.5284	2.1430	2.5141	2.8341	3.4804	2.6985
H2	1.0944		1.7718	1.7665	4.7232	5.0157	5.6005	4.8861	3.7915	4.7003	3.4740	3.7495	2.1739	2.4832	2.7645	3.2087	3.7384	2.4947
H3	1.0904	1.7718		1.7687	4.1742	4.7892	4.7968	4.4084	2.4507	3.2838	2.7356	3.0357	2.1741	2.4954	3.4705	3.8231	4.3330	3.7185
H4	1.0965	1.7665	1.7687		4.2352	4.4844	4.9123	4.7758	3.2737	3.9735	2.8145	2.5720	2.1756	3.0654	2.7696	2.6469	3.8113	3.0173
C5	3.9001	4.7232	4.1742	4.2352		1.0929	1.0960	1.0942	2.4177	2.5622	1.5236	2.1508	2.5630	2.7802	3.0348	3.3410	2.7693	4.0604
H6	4.2875	5.0157	4.7892	4.4844	1.0929		1.7593	1.7778	3.3777	3.5504	2.1865	2.4850	2.8930	3.2505	2.7806	2.9192	2.2788	3.8209
H7	4.6798	5.6005	4.7968	4.9123	1.0960	1.7593		1.7686	2.6537	2.3789	2.1654	2.5157	3.5037	3.7443	4.0594	4.2122	3.8126	5.1114
H8	4.2071	4.8861	4.4084	4.7758	1.0942	1.7778	1.7686		2.7105	2.9684	2.1642	3.0661	2.7960	2.5671	3.3382	3.9306	2.9123	4.2118
O9	2.8198	3.7915	2.4507	3.2737	2.4177	3.3777	2.6537	2.7105		0.9616	1.4257	2.0737	2.3681	2.5579	3.7471	4.0877	4.1236	4.5323
H10	3.6841	4.7003	3.2838	3.9735	2.5622	3.5504	2.3789	2.9684	0.9616		1.9526	2.3204	3.2137	3.4485	4.4672	4.6795	4.7483	5.3428
C11	2.5172	3.4740	2.7356	2.8145	1.5236	2.1865	2.1654	2.1642	1.4257	1.9526		1.1044	1.5309	2.1203	2.5382	2.7831	2.8581	3.4851
H12	2.7287	3.7495	3.0357	2.5720	2.1508	2.4850	2.5157	3.0661	2.0737	2.3204	1.1044		2.1460	3.0299	2.7962	2.5932	3.2552	3.7625
C13	1.5284	2.1739	2.1741	2.1756	2.5630	2.8930	3.5037	2.7960	2.3681	3.2137	1.5309	2.1460		1.0991	1.5283	2.1804	2.1955	2.1678
H14	2.1430	2.4832	2.4954	3.0654	2.7802	3.2505	3.7443	2.5671	2.5579	3.4485	2.1203	3.0299	1.0991		2.1487	3.0711	2.4766	2.5317
C15	2.5141	2.7645	3.4705	2.7696	3.0348	2.7806	4.0594	3.3382	3.7471	4.4672	2.5382	2.7962	1.5283	2.1487		1.0964	1.0930	1.0938
H16	2.8341	3.2087	3.8231	2.6469	3.3410	2.9192	4.2122	3.9306	4.0877	4.6795	2.7831	2.5932	2.1804	3.0711	1.0964		1.7692	1.7624
H17	3.4804	3.7384	4.3330	3.8113	2.7693	2.2788	3.8126	2.9123	4.1236	4.7483	2.8581	3.2552	2.1955	2.4766	1.0930	1.7692		1.7600
H18	2.6985	2.4947	3.7185	3.0173	4.0604	3.8209	5.1114	4.2118	4.5323	5.3428	3.4851	3.7625	2.1678	2.5317	1.0938	1.7624	1.7600

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	110.736	C1	C13	H14	108.185
C1	C13	C15	110.671	H2	C1	H3	108.379
H2	C1	H4	107.464	H2	C1	C13	110.878
H3	C1	H4	107.955	H3	C1	C13	111.142
H4	C1	C13	110.883	C5	C11	O9	110.080
C5	C11	H12	108.807	C5	C11	C13	114.090
H6	C5	H7	106.974	H6	C5	H8	108.759
H6	C5	C11	112.326	H7	C5	H8	107.709
H7	C5	C11	110.445	H8	C5	C11	110.458
O9	C11	H12	109.431	O9	C11	C13	106.386
H10	O9	C11	108.170	C11	C13	H14	106.290
C11	C13	C15	112.134	H12	C11	C13	107.946
C13	C15	H16	111.281	C13	C15	H17	112.713
C13	C15	H18	110.429	H14	C13	C15	108.630
H16	C15	H17	107.821	H16	C15	H18	107.160
H17	C15	H18	107.186

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.644
2	H	0.215
3	H	0.249
4	H	0.206
5	C	-0.664
6	H	0.227
7	H	0.206
8	H	0.228
9	O	-0.575
10	H	0.387
11	C	0.018
12	H	0.186
13	C	-0.265
14	H	0.216
15	C	-0.659
16	H	0.214
17	H	0.228
18	H	0.227

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

	x	y	z	Total
	0.912	0.902	0.895	1.564
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.354	-1.099	2.196
y	-1.099	-41.983	-1.369
z	2.196	-1.369	-39.899

Traceless
	x	y	z
x	4.587	-1.099	2.196
y	-1.099	-3.856	-1.369
z	2.196	-1.369	-0.731

Polar
3z²-r²	-1.462
x²-y²	5.629
xy	-1.099
xz	2.196
yz	-1.369

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	195.079
(<r²>)^1/2	13.967

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

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