CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-271.520214
Energy at 298.15K	-271.533534
Nuclear repulsion energy	266.423379

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3671	3602	9.45
2	A	3098	3040	7.10
3	A	3083	3025	15.22
4	A	3075	3017	20.84
5	A	3058	3001	54.74
6	A	3056	2999	9.77
7	A	3055	2998	3.66
8	A	2980	2925	13.80
9	A	2979	2923	34.80
10	A	2976	2921	15.02
11	A	2953	2898	14.58
12	A	2851	2798	57.53
13	A	1480	1452	7.63
14	A	1467	1440	4.09
15	A	1456	1429	18.42
16	A	1453	1425	11.83
17	A	1444	1417	5.21
18	A	1442	1415	3.95
19	A	1394	1368	13.43
20	A	1372	1347	10.13
21	A	1365	1340	9.91
22	A	1359	1333	24.20
23	A	1329	1304	12.76
24	A	1306	1281	0.15
25	A	1292	1267	17.86
26	A	1238	1215	21.39
27	A	1172	1150	15.91
28	A	1169	1147	10.75
29	A	1148	1126	6.59
30	A	1116	1096	41.81
31	A	1073	1053	52.80
32	A	960	942	10.21
33	A	952	934	9.55
34	A	943	925	1.80
35	A	908	891	2.03
36	A	900	884	6.12
37	A	789	774	2.06
38	A	522	512	3.89
39	A	462	454	9.19
40	A	403	395	1.67
41	A	365	358	1.61
42	A	357	350	7.73
43	A	291	286	50.11
44	A	285	279	61.95
45	A	242	238	0.23
46	A	221	217	0.13
47	A	208	204	0.61
48	A	85	83	1.60

Unscaled Zero Point Vibrational Energy (zpe) 35399.8 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 34737.8 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 LSDA/6-31G*

A	B	C
0.14828	0.10255	0.06614

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.536	-1.144	0.052
H2	-2.512	-1.115	-0.463
H3	-1.023	-2.085	-0.200
H4	-1.732	-1.143	1.141
C5	1.626	1.045	-0.066
H6	1.270	2.022	0.303
H7	2.632	0.882	0.365
H8	1.730	1.097	-1.164
O9	1.212	-1.319	-0.114
H10	2.122	-1.387	0.234
C11	0.690	-0.078	0.309
H12	0.540	-0.074	1.419
C13	-0.681	0.047	-0.325
H14	-0.515	0.034	-1.423
C15	-1.359	1.343	0.061
H16	-1.440	1.426	1.162
H17	-0.819	2.234	-0.306
H18	-2.384	1.383	-0.345

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1039	1.1015	1.1072	3.8474	4.2377	4.6443	4.1430	2.7582	3.6711	2.4815	2.7057	1.5134	2.1458	2.4934	2.8014	3.4709	2.6944
H2	1.1039		1.7967	1.7839	4.6850	4.9731	5.5796	4.8352	3.7457	4.6947	3.4535	3.7333	2.1730	2.4965	2.7659	3.2017	3.7556	2.5039
H3	1.1015	1.7967		1.7858	4.1032	4.7310	4.7414	4.3170	2.3639	3.2513	2.6877	3.0179	2.1634	2.4991	3.4551	3.7897	4.3251	3.7285
H4	1.1072	1.7839	1.7858		4.1863	4.4427	4.8731	4.7246	3.2053	3.9676	2.7742	2.5264	2.1616	3.0733	2.7370	2.5866	3.7859	3.0030
C5	3.8474	4.6850	4.1032	4.1863		1.1033	1.1061	1.1050	2.4010	2.5000	1.5092	2.1529	2.5273	2.7291	3.0021	3.3244	2.7294	4.0339
H6	4.2377	4.9731	4.7310	4.4427	1.1033		1.7772	1.7943	3.3680	3.5146	2.1788	2.4844	2.8464	3.1807	2.7253	2.9043	2.1862	3.7655
H7	4.6443	5.5796	4.7414	4.8731	1.1061	1.7772		1.7889	2.6630	2.3288	2.1664	2.5295	3.4855	3.7170	4.0282	4.1840	3.7664	5.0903
H8	4.1430	4.8352	4.3170	4.7246	1.1050	1.7943	1.7889		2.6854	2.8775	2.1525	3.0756	2.7604	2.4969	3.3316	3.9454	2.9198	4.2040
O9	2.7582	3.7457	2.3639	3.2053	2.4010	3.3680	2.6630	2.6854		0.9775	1.4114	2.0860	2.3442	2.5542	3.7051	4.0247	4.0969	4.5037
H10	3.6711	4.6947	3.2513	3.9676	2.5000	3.5146	2.3288	2.8775	0.9775		1.9416	2.3731	3.1985	3.4232	4.4274	4.6330	4.6960	5.3211
C11	2.4815	3.4535	2.6877	2.7742	1.5092	2.1788	2.1664	2.1525	1.4114	1.9416		1.1195	1.5163	2.1131	2.5059	2.7437	2.8285	3.4660
H12	2.7057	3.7333	3.0179	2.5264	2.1529	2.4844	2.5295	3.0756	2.0860	2.3731	1.1195		2.1322	3.0329	2.7304	2.4970	3.1852	3.7125
C13	1.5134	2.1730	2.1634	2.1616	2.5273	2.8464	3.4855	2.7604	2.3442	3.1985	1.5163	2.1322		1.1107	1.5127	2.1656	2.1908	2.1641
H14	2.1458	2.4965	2.4991	3.0733	2.7291	3.1807	3.7170	2.4969	2.5542	3.4232	2.1131	3.0329	1.1107		2.1521	3.0790	2.4861	2.5448
C15	2.4934	2.7659	3.4551	2.7370	3.0021	2.7253	4.0282	3.3316	3.7051	4.4274	2.5059	2.7304	1.5127	2.1521		1.1072	1.1036	1.1038
H16	2.8014	3.2017	3.7897	2.5866	3.3244	2.9043	4.1840	3.9454	4.0247	4.6330	2.7437	2.4970	2.1656	3.0790	1.1072		1.7867	1.7797
H17	3.4709	3.7556	4.3251	3.7859	2.7294	2.1862	3.7664	2.9198	4.0969	4.6960	2.8285	3.1852	2.1908	2.4861	1.1036	1.7867		1.7815
H18	2.6944	2.5039	3.7285	3.0030	4.0339	3.7655	5.0903	4.2040	4.5037	5.3211	3.4660	3.7125	2.1641	2.5448	1.1038	1.7797	1.7815

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	109.978	C1	C13	H14	108.749
C1	C13	C15	110.969	H2	C1	H3	109.111
H2	C1	H4	107.575	H2	C1	C13	111.286
H3	C1	H4	107.904	H3	C1	C13	110.665
H4	C1	C13	110.188	C5	C11	O9	110.548
C5	C11	H12	109.068	C5	C11	C13	113.298
H6	C5	H7	107.105	H6	C5	H8	108.693
H6	C5	C11	112.086	H7	C5	H8	108.010
H7	C5	C11	110.924	H8	C5	C11	109.888
O9	C11	H12	110.492	O9	C11	C13	106.340
H10	O9	C11	107.340	C11	C13	H14	106.064
C11	C13	C15	111.645	H12	C11	C13	107.018
C13	C15	H16	110.548	C13	C15	H17	112.793
C13	C15	H18	110.626	H14	C13	C15	109.277
H16	C15	H17	107.835	H16	C15	H18	107.205
H17	C15	H18	107.613

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.533
2	H	0.163
3	H	0.198
4	H	0.157
5	C	-0.560
6	H	0.176
7	H	0.159
8	H	0.182
9	O	-0.588
10	H	0.398
11	C	0.097
12	H	0.122
13	C	-0.095
14	H	0.154
15	C	-0.540
16	H	0.166
17	H	0.170
18	H	0.174

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

	x	y	z	Total
	1.004	0.866	0.655	1.479
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.494	-1.064	1.689
y	-1.064	-41.397	-1.022
z	1.689	-1.022	-39.716

Traceless
	x	y	z
x	5.063	-1.064	1.689
y	-1.064	-3.792	-1.022
z	1.689	-1.022	-1.271

Polar
3z²-r²	-2.541
x²-y²	5.903
xy	-1.064
xz	1.689
yz	-1.022

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

	x	y	z
x	9.817	0.035	0.113
y	0.035	8.852	0.027
z	0.113	0.027	7.850

<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/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: LSDA/6-31G*

States and conformations

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