CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-271.495665
Energy at 298.15K	-271.509121
Nuclear repulsion energy	262.618825

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3475	3343	1.73
2	A	3162	3042	8.94
3	A	3140	3020	23.43
4	A	3119	3000	35.54
5	A	3110	2992	79.55
6	A	3107	2989	8.41
7	A	3100	2982	5.56
8	A	3056	2940	30.53
9	A	3048	2932	11.60
10	A	3044	2929	22.81
11	A	3042	2926	15.53
12	A	2979	2866	42.26
13	A	1583	1523	11.27
14	A	1575	1516	2.78
15	A	1564	1504	12.99
16	A	1561	1502	7.36
17	A	1557	1498	0.92
18	A	1553	1494	4.78
19	A	1471	1415	5.89
20	A	1455	1400	18.91
21	A	1447	1392	16.27
22	A	1428	1374	0.53
23	A	1391	1338	2.21
24	A	1380	1327	9.54
25	A	1367	1315	1.25
26	A	1292	1243	25.30
27	A	1221	1174	6.87
28	A	1193	1147	16.54
29	A	1154	1110	3.36
30	A	1106	1064	50.35
31	A	1058	1018	22.55
32	A	1027	988	10.28
33	A	987	950	1.14
34	A	970	933	0.53
35	A	941	905	23.34
36	A	884	851	8.58
37	A	791	761	3.10
38	A	512	493	3.18
39	A	460	443	7.74
40	A	404	389	1.03
41	A	365	351	7.80
42	A	363	349	5.27
43	A	285	274	13.72
44	A	279	268	107.58
45	A	244	234	0.44
46	A	229	220	0.15
47	A	224	216	0.32
48	A	85	82	1.45

Unscaled Zero Point Vibrational Energy (zpe) 36392.2 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 35009.3 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 B3LYP/3-21G*

A	B	C
0.14349	0.09914	0.06392

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.530	-1.187	0.037
H2	-2.482	-1.186	-0.507
H3	-0.967	-2.089	-0.206
H4	-1.748	-1.186	1.113
C5	1.660	1.081	-0.089
H6	1.290	2.065	0.210
H7	2.643	0.935	0.377
H8	1.787	1.055	-1.176
O9	1.237	-1.336	-0.109
H10	2.119	-1.458	0.334
C11	0.698	-0.041	0.331
H12	0.559	-0.023	1.425
C13	-0.690	0.055	-0.332
H14	-0.522	0.057	-1.417
C15	-1.425	1.347	0.080
H16	-1.543	1.384	1.170
H17	-0.890	2.246	-0.243
H18	-2.425	1.369	-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		1.0957	1.0911	1.0979	3.9166	4.3084	4.6941	4.1836	2.7752	3.6718	2.5231	2.7656	1.5446	2.1631	2.5366	2.8097	3.5033	2.7380
H2	1.0957		1.7893	1.7783	4.7399	5.0305	5.6160	4.8670	3.7429	4.6852	3.4818	3.7856	2.1864	2.4927	2.8060	3.2086	3.7916	2.5588
H3	1.0911	1.7893		1.7794	4.1189	4.7462	4.7451	4.2907	2.3309	3.1961	2.6935	3.0430	2.1657	2.5039	3.4783	3.7800	4.3358	3.7562
H4	1.0979	1.7783	1.7794		4.2662	4.5404	4.9314	4.7705	3.2286	3.9541	2.8116	2.6025	2.1792	3.0742	2.7547	2.5788	3.7887	3.0301
C5	3.9166	4.7399	4.1189	4.2662		1.0935	1.0976	1.0947	2.4542	2.6149	1.5368	2.1735	2.5756	2.7519	3.1013	3.4551	2.8079	4.1044
H6	4.3084	5.0305	4.7462	4.5404	1.0935		1.7710	1.7859	3.4170	3.6220	2.1916	2.5241	2.8730	3.1566	2.8113	3.0677	2.2338	3.8231
H7	4.6941	5.6160	4.7451	4.9314	1.0976	1.7710		1.7781	2.7151	2.4501	2.1764	2.5213	3.5191	3.7425	4.0995	4.2838	3.8190	5.1403
H8	4.1836	4.8670	4.2907	4.7705	1.0947	1.7859	1.7781		2.6761	2.9513	2.1586	3.0719	2.8010	2.5265	3.4608	4.0866	3.0744	4.2993
O9	2.7752	3.7429	2.3309	3.2286	2.4542	3.4170	2.7151	2.6761		0.9948	1.4699	2.1299	2.3871	2.5973	3.7843	4.0942	4.1682	4.5598
H10	3.6718	4.6852	3.1961	3.9541	2.6149	3.6220	2.4501	2.9513	0.9948		2.0067	2.3841	3.2596	3.5125	4.5272	4.7104	4.8072	5.3975
C11	2.5231	3.4818	2.6935	2.8116	1.5368	2.1916	2.1764	2.1586	1.4699	2.0067		1.1029	1.5414	2.1341	2.5492	2.7853	2.8432	3.4971
H12	2.7656	3.7856	3.0430	2.6025	2.1735	2.5241	2.5213	3.0719	2.1299	2.3841	1.1029		2.1573	3.0419	2.7610	2.5422	3.1672	3.7493
C13	1.5446	2.1864	2.1657	2.1792	2.5756	2.8730	3.5191	2.8010	2.3871	3.2596	1.5414	2.1573		1.0980	1.5424	2.1796	2.2016	2.1764
H14	2.1631	2.4927	2.5039	3.0742	2.7519	3.1566	3.7425	2.5265	2.5973	3.5125	2.1341	3.0419	1.0980		2.1729	3.0821	2.5110	2.5381
C15	2.5366	2.8060	3.4783	2.7547	3.1013	2.8113	4.0995	3.4608	3.7843	4.5272	2.5492	2.7610	1.5424	2.1729		1.0974	1.0948	1.0957
H16	2.8097	3.2086	3.7800	2.5788	3.4551	3.0677	4.2838	4.0866	4.0942	4.7104	2.7853	2.5422	2.1796	3.0821	1.0974		1.7797	1.7736
H17	3.5033	3.7916	4.3358	3.7887	2.8079	2.2338	3.8190	3.0744	4.1682	4.8072	2.8432	3.1672	2.2016	2.5110	1.0948	1.7797		1.7718
H18	2.7380	2.5588	3.7562	3.0301	4.1044	3.8231	5.1403	4.2993	4.5598	5.3975	3.4971	3.7493	2.1764	2.5381	1.0957	1.7736	1.7718

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	109.691	C1	C13	H14	108.704
C1	C13	C15	110.506	H2	C1	H3	109.817
H2	C1	H4	108.326	H2	C1	C13	110.658
H3	C1	H4	108.752	H3	C1	C13	109.301
H4	C1	C13	109.956	C5	C11	O9	109.400
C5	C11	H12	109.758	C5	C11	C13	113.594
H6	C5	H7	107.857	H6	C5	H8	109.401
H6	C5	C11	111.746	H7	C5	H8	108.402
H7	C5	C11	110.299	H8	C5	C11	109.070
O9	C11	H12	110.958	O9	C11	C13	104.856
H10	O9	C11	107.445	C11	C13	H14	106.708
C11	C13	C15	111.512	H12	C11	C13	108.196
C13	C15	H16	110.168	C13	C15	H17	112.078
C13	C15	H18	110.016	H14	C13	C15	109.610
H16	C15	H17	108.551	H16	C15	H18	107.940
H17	C15	H18	107.968

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.530
2	H	0.174
3	H	0.216
4	H	0.171
5	C	-0.567
6	H	0.190
7	H	0.175
8	H	0.202
9	O	-0.548
10	H	0.331
11	C	0.050
12	H	0.166
13	C	-0.244
14	H	0.196
15	C	-0.541
16	H	0.181
17	H	0.186
18	H	0.191

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

	x	y	z	Total
	0.970	0.953	0.916	1.640
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.954	-0.994	2.060
y	-0.994	-41.519	-1.367
z	2.060	-1.367	-39.490

Traceless
	x	y	z
x	4.550	-0.994	2.060
y	-0.994	-3.797	-1.367
z	2.060	-1.367	-0.754

Polar
3z²-r²	-1.508
x²-y²	5.565
xy	-0.994
xz	2.060
yz	-1.367

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

	x	y	z
x	8.990	-0.084	0.195
y	-0.084	8.096	0.029
z	0.195	0.029	7.070

<r²> (average value of r²) Å²

<r²>	196.653
(<r²>)^1/2	14.023

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

using model chemistry: B3LYP/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: B3LYP/3-21G*

States and conformations

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