CCCBDB calculation results Page

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

Energy calculated at LSDA/3-21G*

	hartrees
Energy at 0K	-270.051320
Energy at 298.15K	-270.064776
Nuclear repulsion energy	265.609380

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 LSDA/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3406	3344	1.06
2	A	3096	3041	2.57
3	A	3081	3026	13.20
4	A	3066	3011	17.77
5	A	3057	3002	41.57
6	A	3054	2999	11.55
7	A	3050	2995	6.65
8	A	2982	2928	30.98
9	A	2978	2924	12.70
10	A	2972	2918	11.55
11	A	2970	2917	5.41
12	A	2862	2810	50.28
13	A	1515	1488	15.03
14	A	1507	1480	5.96
15	A	1492	1466	13.62
16	A	1490	1463	25.20
17	A	1485	1459	2.03
18	A	1477	1451	6.77
19	A	1407	1381	10.51
20	A	1387	1362	32.30
21	A	1384	1359	34.47
22	A	1363	1338	15.64
23	A	1338	1314	4.29
24	A	1324	1301	11.18
25	A	1313	1290	1.23
26	A	1257	1235	19.23
27	A	1192	1171	5.96
28	A	1172	1151	11.09
29	A	1145	1125	1.45
30	A	1092	1072	14.62
31	A	1075	1056	84.79
32	A	994	976	18.09
33	A	968	950	4.22
34	A	945	928	17.46
35	A	938	921	3.07
36	A	902	886	11.24
37	A	794	780	2.84
38	A	516	506	3.87
39	A	467	459	7.95
40	A	395	388	2.77
41	A	363	357	4.73
42	A	356	350	9.87
43	A	296	290	3.65
44	A	281	276	117.48
45	A	249	245	1.66
46	A	239	235	0.52
47	A	230	226	0.38
48	A	93	91	1.82

Unscaled Zero Point Vibrational Energy (zpe) 35507.4 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 34868.3 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 LSDA/3-21G*

A	B	C
0.14623	0.10296	0.06610

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.490	-1.179	0.026
H2	-2.433	-1.225	-0.546
H3	-0.871	-2.069	-0.176
H4	-1.734	-1.156	1.106
C5	1.624	1.069	-0.096
H6	1.225	2.063	0.170
H7	2.612	0.960	0.389
H8	1.760	1.012	-1.191
O9	1.207	-1.322	-0.088
H10	2.131	-1.404	0.293
C11	0.684	-0.040	0.329
H12	0.516	0.006	1.434
C13	-0.680	0.057	-0.337
H14	-0.493	0.065	-1.431
C15	-1.401	1.325	0.086
H16	-1.515	1.338	1.188
H17	-0.860	2.237	-0.222
H18	-2.412	1.359	-0.359

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1038	1.1022	1.1079	3.8422	4.2316	4.6404	4.1042	2.7029	3.6376	2.4727	2.7223	1.5220	2.1594	2.5064	2.7725	3.4830	2.7282
H2	1.1038		1.8134	1.7948	4.6818	4.9706	5.5768	4.7961	3.6698	4.6439	3.4473	3.7590	2.1820	2.4920	2.8221	3.2274	3.8167	2.5911
H3	1.1022	1.8134		1.7956	4.0090	4.6460	4.6500	4.1761	2.2093	3.1100	2.6052	2.9700	2.1405	2.5037	3.4446	3.7255	4.3060	3.7629
H4	1.1079	1.7948	1.7956		4.2038	4.4721	4.8871	4.7105	3.1790	3.9579	2.7743	2.5537	2.1600	3.0768	2.7030	2.5048	3.7473	2.9884
C5	3.8422	4.6818	4.0090	4.2038		1.1035	1.1067	1.1047	2.4276	2.5550	1.5147	2.1676	2.5273	2.6961	3.0412	3.4012	2.7471	4.0547
H6	4.2316	4.9706	4.6460	4.4721	1.1035		1.7855	1.8010	3.3956	3.5862	2.1779	2.5166	2.8124	3.0833	2.7298	3.0114	2.1286	3.7426
H7	4.6404	5.5768	4.6500	4.8871	1.1067	1.7855		1.7958	2.7226	2.4150	2.1730	2.5290	3.4898	3.7089	4.0414	4.2201	3.7493	5.0953
H8	4.1042	4.7961	4.1761	4.7105	1.1047	1.8010	1.7958		2.6402	2.8598	2.1392	3.0742	2.7560	2.4560	3.4241	4.0606	3.0505	4.2690
O9	2.7029	3.6698	2.2093	3.1790	2.4276	3.3956	2.7226	2.6402		1.0031	1.4463	2.1354	2.3507	2.5727	3.7205	4.0139	4.1183	4.5126
H10	3.6376	4.6439	3.1100	3.9579	2.5550	3.5862	2.4150	2.8598	1.0031		1.9892	2.4291	3.2304	3.4669	4.4689	4.6488	4.7405	5.3577
C11	2.4727	3.4473	2.6052	2.7743	1.5147	2.1779	2.1730	2.1392	1.4463	1.9892		1.1184	1.5209	2.1200	2.5043	2.7330	2.8060	3.4667
H12	2.7223	3.7590	2.9700	2.5537	2.1676	2.5166	2.5290	3.0742	2.1354	2.4291	1.1184		2.1372	3.0378	2.6894	2.4407	3.1003	3.6903
C13	1.5220	2.1820	2.1405	2.1600	2.5273	2.8124	3.4898	2.7560	2.3507	3.2304	1.5209	2.1372		1.1098	1.5183	2.1586	2.1903	2.1671
H14	2.1594	2.4920	2.5037	3.0768	2.6961	3.0833	3.7089	2.4560	2.5727	3.4669	2.1200	3.0378	1.1098		2.1703	3.0850	2.5125	2.5507
C15	2.5064	2.8221	3.4446	2.7030	3.0412	2.7298	4.0414	3.4241	3.7205	4.4689	2.5043	2.6894	1.5183	2.1703		1.1077	1.1048	1.1047
H16	2.7725	3.2274	3.7255	2.5048	3.4012	3.0114	4.2201	4.0606	4.0139	4.6488	2.7330	2.4407	2.1586	3.0850	1.1077		1.7956	1.7880
H17	3.4830	3.8167	4.3060	3.7473	2.7471	2.1286	3.7493	3.0505	4.1183	4.7405	2.8060	3.1003	2.1903	2.5125	1.1048	1.7956		1.7889
H18	2.7282	2.5911	3.7629	2.9884	4.0547	3.7426	5.0953	4.2690	4.5126	5.3577	3.4667	3.6903	2.1671	2.5507	1.1047	1.7880	1.7889

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	108.708	C1	C13	H14	109.268
C1	C13	C15	111.051	H2	C1	H3	110.577
H2	C1	H4	108.484	H2	C1	C13	111.407
H3	C1	H4	108.669	H3	C1	C13	108.239
H4	C1	C13	109.422	C5	C11	O9	110.113
C5	C11	H12	109.899	C5	C11	C13	112.722
H6	C5	H7	107.774	H6	C5	H8	109.290
H6	C5	C11	111.605	H7	C5	H8	108.601
H7	C5	C11	111.023	H8	C5	C11	108.493
O9	C11	H12	112.098	O9	C11	C13	104.760
H10	O9	C11	107.214	C11	C13	H14	106.337
C11	C13	C15	110.974	H12	C11	C13	107.160
C13	C15	H16	109.575	C13	C15	H17	112.268
C13	C15	H18	110.424	H14	C13	C15	110.371
H16	C15	H17	108.498	H16	C15	H18	107.831
H17	C15	H18	108.120

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.600
2	H	0.198
3	H	0.236
4	H	0.193
5	C	-0.639
6	H	0.214
7	H	0.199
8	H	0.225
9	O	-0.514
10	H	0.343
11	C	-0.001
12	H	0.179
13	C	-0.267
14	H	0.214
15	C	-0.608
16	H	0.204
17	H	0.206
18	H	0.216

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

	x	y	z	Total
	1.206	0.894	0.750	1.679
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.258	-1.292	1.785
y	-1.292	-41.441	-1.114
z	1.785	-1.114	-39.606

Traceless
	x	y	z
x	5.265	-1.292	1.785
y	-1.292	-4.009	-1.114
z	1.785	-1.114	-1.256

Polar
3z²-r²	-2.513
x²-y²	6.183
xy	-1.292
xz	1.785
yz	-1.114

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

	x	y	z
x	9.299	-0.021	0.160
y	-0.021	8.238	0.057
z	0.160	0.057	7.279

<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: LSDA/3-21G*

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: LSDA/3-21G*

States and conformations

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