CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-272.821301
Energy at 298.15K	-272.834532
HF Energy	-272.821301
Nuclear repulsion energy	261.216951

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3583	3554	1.40
2	A	3069	3044	19.15
3	A	3047	3022	31.85
4	A	3037	3013	42.29
5	A	3024	2999	90.33
6	A	3019	2995	20.69
7	A	3015	2991	9.08
8	A	2966	2942	34.21
9	A	2962	2938	43.06
10	A	2960	2936	17.08
11	A	2937	2913	19.40
12	A	2863	2839	55.16
13	A	1512	1500	5.26
14	A	1502	1489	2.41
15	A	1493	1481	8.90
16	A	1488	1476	2.46
17	A	1484	1472	1.44
18	A	1483	1471	2.80
19	A	1415	1403	4.68
20	A	1397	1386	7.53
21	A	1392	1381	5.51
22	A	1386	1375	0.24
23	A	1347	1336	6.72
24	A	1323	1312	7.52
25	A	1318	1307	12.37
26	A	1248	1238	30.63
27	A	1170	1161	3.41
28	A	1153	1143	11.30
29	A	1117	1108	5.24
30	A	1068	1059	51.86
31	A	1027	1019	23.39
32	A	976	968	4.40
33	A	947	939	1.94
34	A	921	913	1.58
35	A	914	906	20.51
36	A	863	856	10.03
37	A	763	757	2.12
38	A	510	506	3.30
39	A	444	440	8.05
40	A	403	400	0.72
41	A	362	359	5.32
42	A	356	353	2.11
43	A	280	278	43.77
44	A	277	275	59.17
45	A	237	235	0.38
46	A	223	221	0.04
47	A	208	207	0.38
48	A	78	77	1.48

Unscaled Zero Point Vibrational Energy (zpe) 35281.9 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 34996.1 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 BLYP/6-31G*

A	B	C
0.14297	0.09713	0.06290

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.598	-1.157	0.071
H2	-2.580	-1.088	-0.425
H3	-1.132	-2.112	-0.210
H4	-1.777	-1.173	1.162
C5	1.675	1.068	-0.051
H6	1.345	2.033	0.368
H7	2.683	0.866	0.351
H8	1.763	1.170	-1.145
O9	1.251	-1.346	-0.147
H10	2.110	-1.489	0.293
C11	0.714	-0.090	0.309
H12	0.587	-0.108	1.415
C13	-0.698	0.043	-0.321
H14	-0.553	0.017	-1.418
C15	-1.383	1.382	0.049
H16	-1.464	1.500	1.145
H17	-0.842	2.257	-0.345
H18	-2.406	1.416	-0.361

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1032	1.0992	1.1050	3.9588	4.3499	4.7429	4.2646	2.8632	3.7287	2.5575	2.7712	1.5497	2.1649	2.5481	2.8682	3.5212	2.7310
H2	1.1032		1.7864	1.7806	4.7847	5.0774	5.6679	4.9478	3.8498	4.7614	3.5202	3.7923	2.1981	2.5133	2.7858	3.2261	3.7708	2.5109
H3	1.0992	1.7864		1.7828	4.2444	4.8631	4.8722	4.4752	2.5038	3.3392	2.7873	3.1004	2.2007	2.5152	3.5127	3.8717	4.3809	3.7538
H4	1.1050	1.7806	1.7828		4.2903	4.5449	4.9708	4.8315	3.3034	3.9952	2.8475	2.6057	2.2001	3.0933	2.8146	2.6912	3.8613	3.0684
C5	3.9588	4.7847	4.2444	4.2903		1.1018	1.1045	1.1028	2.4529	2.6163	1.5465	2.1711	2.5990	2.8170	3.0756	3.3864	2.7992	4.1073
H6	4.3499	5.0774	4.8631	4.5449	1.1018		1.7753	1.7910	3.4190	3.6042	2.2148	2.5007	2.9345	3.2948	2.8232	2.9634	2.3119	3.8713
H7	4.7429	5.6679	4.8722	4.9708	1.1045	1.7753		1.7830	2.6819	2.4241	2.1888	2.5442	3.5447	3.7845	4.1104	4.2702	3.8537	5.1685
H8	4.2646	4.9478	4.4752	4.8315	1.1028	1.7910	1.7830		2.7547	3.0427	2.1912	3.0936	2.8297	2.6012	3.3719	3.9707	2.9342	4.2494
O9	2.8632	3.8498	2.5038	3.3034	2.4529	3.4190	2.6819	2.7547		0.9756	1.4405	2.1011	2.3996	2.5930	3.7975	4.1402	4.1718	4.5878
H10	3.7287	4.7614	3.3392	3.9952	2.6163	3.6042	2.4241	3.0427	0.9756		1.9760	2.3417	3.2569	3.5044	4.5280	4.7362	4.8119	5.4090
C11	2.5575	3.5202	2.7873	2.8475	1.5465	2.2148	2.1888	2.1912	1.4405	1.9760		1.1133	1.5527	2.1448	2.5758	2.8233	2.8912	3.5290
H12	2.7712	3.7923	3.1004	2.6057	2.1711	2.5007	2.5442	3.0936	2.1011	2.3417	1.1133		2.1657	3.0564	2.8232	2.6207	3.2766	3.7997
C13	1.5497	2.1981	2.2007	2.2001	2.5990	2.9345	3.5447	2.8297	2.3996	3.2569	1.5527	2.1657		1.1067	1.5494	2.2041	2.2194	2.1918
H14	2.1649	2.5133	2.5152	3.0933	2.8170	3.2948	3.7845	2.6012	2.5930	3.5044	2.1448	3.0564	1.1067		2.1695	3.0979	2.5012	2.5516
C15	2.5481	2.7858	3.5127	2.8146	3.0756	2.8232	4.1104	3.3719	3.7975	4.5280	2.5758	2.8232	1.5494	2.1695		1.1047	1.1016	1.1025
H16	2.8682	3.2261	3.8717	2.6912	3.3864	2.9634	4.2702	3.9707	4.1402	4.7362	2.8233	2.6207	2.2041	3.0979	1.1047		1.7829	1.7777
H17	3.5212	3.7708	4.3809	3.8613	2.7992	2.3119	3.8537	2.9342	4.1718	4.8119	2.8912	3.2766	2.2194	2.5012	1.1016	1.7829		1.7760
H18	2.7310	2.5109	3.7538	3.0684	4.1073	3.8713	5.1685	4.2494	4.5878	5.4090	3.5290	3.7997	2.1918	2.5516	1.1025	1.7777	1.7760

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	111.051	C1	C13	H14	108.010
C1	C13	C15	110.613	H2	C1	H3	108.418
H2	C1	H4	107.487	H2	C1	C13	110.779
H3	C1	H4	107.964	H3	C1	C13	111.227
H4	C1	C13	110.831	C5	C11	O9	110.359
C5	C11	H12	108.330	C5	C11	C13	113.990
H6	C5	H7	107.152	H6	C5	H8	108.663
H6	C5	C11	112.420	H7	C5	H8	107.760
H7	C5	C11	110.191	H8	C5	C11	110.488
O9	C11	H12	110.062	O9	C11	C13	106.524
H10	O9	C11	108.199	C11	C13	H14	106.297
C11	C13	C15	112.267	H12	C11	C13	107.510
C13	C15	H16	111.191	C13	C15	H17	112.592
C13	C15	H18	110.345	H14	C13	C15	108.385
H16	C15	H17	107.817	H16	C15	H18	107.297
H17	C15	H18	107.371

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.410
2	H	0.119
3	H	0.154
4	H	0.117
5	C	-0.428
6	H	0.133
7	H	0.115
8	H	0.140
9	O	-0.593
10	H	0.365
11	C	0.163
12	H	0.085
13	C	-0.032
14	H	0.108
15	C	-0.418
16	H	0.125
17	H	0.130
18	H	0.129

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

	x	y	z	Total
	0.818	0.875	0.769	1.423
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.298	-0.881	1.906
y	-0.881	-41.595	-1.208
z	1.906	-1.208	-39.729

Traceless
	x	y	z
x	4.364	-0.881	1.906
y	-0.881	-3.581	-1.208
z	1.906	-1.208	-0.783

Polar
3z²-r²	-1.565
x²-y²	5.297
xy	-0.881
xz	1.906
yz	-1.208

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

	x	y	z
x	9.821	-0.004	0.154
y	-0.004	8.950	0.015
z	0.154	0.015	7.744

<r²> (average value of r²) Å²

<r²>	199.471
(<r²>)^1/2	14.123

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

using model chemistry: BLYP/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: BLYP/6-31G*

States and conformations

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