CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-272.930267
Energy at 298.15K	-272.943798
HF Energy	-272.930267
Nuclear repulsion energy	264.334465

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 wB97X-D/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3926	3739	25.58
2	A	3174	3023	15.83
3	A	3157	3007	23.74
4	A	3149	2999	33.86
5	A	3133	2983	91.19
6	A	3130	2981	9.92
7	A	3125	2976	14.64
8	A	3059	2913	52.90
9	A	3056	2910	14.71
10	A	3053	2907	25.70
11	A	3052	2906	23.03
12	A	2985	2843	48.72
13	A	1535	1462	4.72
14	A	1518	1446	7.15
15	A	1515	1443	18.49
16	A	1506	1435	5.42
17	A	1502	1430	5.59
18	A	1498	1427	2.17
19	A	1441	1372	9.38
20	A	1433	1365	5.54
21	A	1428	1360	15.42
22	A	1416	1349	7.55
23	A	1377	1311	10.02
24	A	1349	1285	7.10
25	A	1346	1282	6.82
26	A	1282	1220	28.17
27	A	1203	1146	7.08
28	A	1191	1134	17.08
29	A	1167	1112	10.81
30	A	1117	1064	87.83
31	A	1093	1041	4.72
32	A	1005	957	4.07
33	A	979	932	6.85
34	A	967	921	10.13
35	A	942	897	2.49
36	A	909	866	6.59
37	A	800	762	1.95
38	A	539	513	3.35
39	A	472	449	9.47
40	A	424	404	0.83
41	A	383	364	0.37
42	A	377	359	6.38
43	A	298	284	10.18
44	A	276	263	114.63
45	A	243	232	0.55
46	A	232	220	1.95
47	A	208	198	0.48
48	A	83	79	2.11

Unscaled Zero Point Vibrational Energy (zpe) 36526.5 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 34784.2 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 wB97X-D/6-31+G**

A	B	C
0.14597	0.09983	0.06455

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.577	-1.152	0.077
H2	-2.556	-1.085	-0.409
H3	-1.114	-2.100	-0.199
H4	-1.745	-1.156	1.162
C5	1.644	1.067	-0.042
H6	1.296	2.012	0.381
H7	2.646	0.881	0.361
H8	1.729	1.174	-1.129
O9	1.260	-1.323	-0.148
H10	2.129	-1.437	0.247
C11	0.704	-0.085	0.304
H12	0.581	-0.130	1.400
C13	-0.693	0.035	-0.323
H14	-0.549	0.007	-1.412
C15	-1.377	1.357	0.043
H16	-1.448	1.473	1.132
H17	-0.850	2.227	-0.357
H18	-2.395	1.380	-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		1.0949	1.0912	1.0974	3.9127	4.2845	4.6951	4.2181	2.8512	3.7210	2.5281	2.7297	1.5328	2.1485	2.5168	2.8317	3.4835	2.6954
H2	1.0949		1.7757	1.7697	4.7327	5.0052	5.6135	4.8965	3.8319	4.7435	3.4831	3.7450	2.1749	2.4945	2.7490	3.1854	3.7260	2.4705
H3	1.0912	1.7757		1.7720	4.2027	4.8021	4.8311	4.4351	2.4990	3.3404	2.7605	3.0518	2.1801	2.4961	3.4759	3.8279	4.3388	3.7119
H4	1.0974	1.7697	1.7720		4.2277	4.4603	4.9058	4.7688	3.2819	3.9902	2.8068	2.5533	2.1745	3.0668	2.7754	2.6463	3.8153	3.0264
C5	3.9127	4.7327	4.2027	4.2277		1.0931	1.0961	1.0950	2.4222	2.5667	1.5265	2.1544	2.5699	2.7940	3.0358	3.3322	2.7684	4.0634
H6	4.2845	5.0052	4.8021	4.4603	1.0931		1.7614	1.7807	3.3767	3.5510	2.1806	2.4774	2.8917	3.2622	2.7727	2.8953	2.2794	3.8171
H7	4.6951	5.6135	4.8311	4.9058	1.0961	1.7614		1.7739	2.6522	2.3775	2.1697	2.5227	3.5117	3.7567	4.0632	4.2076	3.8141	5.1163
H8	4.2181	4.8965	4.4351	4.7688	1.0950	1.7807	1.7739		2.7231	2.9783	2.1654	3.0679	2.7952	2.5750	3.3245	3.9105	2.8903	4.2009
O9	2.8512	3.8319	2.4990	3.2819	2.4222	3.3767	2.6522	2.7231		0.9614	1.4301	2.0685	2.3851	2.5760	3.7643	4.0972	4.1348	4.5506
H10	3.7210	4.7435	3.3404	3.9902	2.5667	3.5510	2.3775	2.9783	0.9614		1.9654	2.3311	3.2337	3.4650	4.4877	4.6954	4.7608	5.3636
C11	2.5281	3.4831	2.7605	2.8068	1.5265	2.1806	2.1697	2.1654	1.4301	1.9654		1.1035	1.5358	2.1264	2.5449	2.7826	2.8631	3.4909
H12	2.7297	3.7450	3.0518	2.5533	2.1544	2.4774	2.5227	3.0679	2.0685	2.3311	1.1035		2.1491	3.0333	2.8080	2.5997	3.2697	3.7713
C13	1.5328	2.1749	2.1801	2.1745	2.5699	2.8917	3.5117	2.7952	2.3851	3.2337	1.5358	2.1491		1.0990	1.5326	2.1803	2.1981	2.1695
H14	2.1485	2.4945	2.4961	3.0668	2.7940	3.2622	3.7567	2.5750	2.5760	3.4650	2.1264	3.0333	1.0990		2.1510	3.0709	2.4768	2.5318
C15	2.5168	2.7490	3.4759	2.7754	3.0358	2.7727	4.0632	3.3245	3.7643	4.4877	2.5449	2.8080	1.5326	2.1510		1.0972	1.0935	1.0943
H16	2.8317	3.1854	3.8279	2.6463	3.3322	2.8953	4.2076	3.9105	4.0972	4.6954	2.7826	2.5997	2.1803	3.0709	1.0972		1.7732	1.7667
H17	3.4835	3.7260	4.3388	3.8153	2.7684	2.2794	3.8141	2.8903	4.1348	4.7608	2.8631	3.2697	2.1981	2.4768	1.0935	1.7732		1.7627
H18	2.6954	2.4705	3.7119	3.0264	4.0634	3.8171	5.1163	4.2009	4.5506	5.3636	3.4909	3.7713	2.1695	2.5318	1.0943	1.7667	1.7627

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	110.949	C1	C13	H14	108.317
C1	C13	C15	110.379	H2	C1	H3	108.632
H2	C1	H4	107.653	H2	C1	C13	110.618
H3	C1	H4	108.126	H3	C1	C13	111.259
H4	C1	C13	110.440	C5	C11	O9	109.973
C5	C11	H12	108.943	C5	C11	C13	114.112
H6	C5	H7	107.149	H6	C5	H8	108.943
H6	C5	C11	111.632	H7	C5	H8	108.114
H7	C5	C11	110.577	H8	C5	C11	110.306
O9	C11	H12	108.771	O9	C11	C13	107.002
H10	O9	C11	108.957	C11	C13	H14	106.435
C11	C13	C15	112.067	H12	C11	C13	107.901
C13	C15	H16	110.924	C13	C15	H17	112.585
C13	C15	H18	110.243	H14	C13	C15	108.518
H16	C15	H17	108.078	H16	C15	H18	107.444
H17	C15	H18	107.363

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.603
2	H	0.148
3	H	0.184
4	H	0.147
5	C	-0.572
6	H	0.158
7	H	0.143
8	H	0.174
9	O	-0.540
10	H	0.349
11	C	0.091
12	H	0.125
13	C	0.145
14	H	0.154
15	C	-0.568
16	H	0.157
17	H	0.151
18	H	0.156

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

	x	y	z	Total
	0.799	1.107	0.900	1.635
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.477	-0.724	2.221
y	-0.724	-42.377	-1.407
z	2.221	-1.407	-40.234

Traceless
	x	y	z
x	4.828	-0.724	2.221
y	-0.724	-4.022	-1.407
z	2.221	-1.407	-0.807

Polar
3z²-r²	-1.614
x²-y²	5.900
xy	-0.724
xz	2.221
yz	-1.407

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

	x	y	z
x	10.327	0.091	-0.012
y	0.091	9.712	0.016
z	-0.012	0.016	8.610

<r²> (average value of r²) Å²

<r²>	195.432
(<r²>)^1/2	13.980

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

using model chemistry: wB97X-D/6-31+G**

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: wB97X-D/6-31+G**

States and conformations

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