CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-273.009253
Energy at 298.15K	-273.022802
HF Energy	-273.009253
Nuclear repulsion energy	265.107101

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3906	3737	24.88
2	A	3157	3020	15.64
3	A	3142	3006	22.07
4	A	3133	2997	31.76
5	A	3117	2981	88.01
6	A	3114	2979	7.39
7	A	3110	2975	9.52
8	A	3049	2917	45.54
9	A	3047	2915	29.26
10	A	3043	2911	19.90
11	A	3041	2909	5.02
12	A	2974	2845	42.66
13	A	1528	1462	3.98
14	A	1515	1450	6.36
15	A	1511	1445	13.57
16	A	1502	1437	4.05
17	A	1496	1431	5.86
18	A	1493	1428	3.04
19	A	1440	1377	7.66
20	A	1428	1366	3.98
21	A	1422	1361	16.96
22	A	1411	1350	4.82
23	A	1372	1312	6.64
24	A	1352	1293	12.98
25	A	1346	1288	0.70
26	A	1286	1230	27.25
27	A	1204	1152	6.21
28	A	1191	1139	12.61
29	A	1165	1115	11.40
30	A	1114	1065	84.71
31	A	1090	1042	5.28
32	A	1009	965	3.44
33	A	979	937	7.53
34	A	962	920	10.30
35	A	942	901	1.29
36	A	908	868	7.42
37	A	800	765	1.59
38	A	538	515	2.95
39	A	471	451	8.51
40	A	422	404	0.74
41	A	381	364	0.73
42	A	375	359	4.12
43	A	304	291	3.66
44	A	262	250	92.77
45	A	245	235	6.35
46	A	232	222	3.02
47	A	202	193	0.47
48	A	83	79	2.07

Unscaled Zero Point Vibrational Energy (zpe) 36406.3 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 34826.3 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.14698	0.10027	0.06488

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.577	-1.147	0.081
H2	-2.554	-1.074	-0.399
H3	-1.125	-2.096	-0.194
H4	-1.739	-1.147	1.163
C5	1.630	1.067	-0.038
H6	1.276	2.005	0.387
H7	2.628	0.884	0.366
H8	1.716	1.178	-1.120
O9	1.267	-1.317	-0.152
H10	2.134	-1.419	0.242
C11	0.701	-0.088	0.303
H12	0.577	-0.135	1.394
C13	-0.692	0.031	-0.322
H14	-0.548	-0.000	-1.407
C15	-1.369	1.350	0.039
H16	-1.441	1.466	1.124
H17	-0.839	2.214	-0.360
H18	-2.383	1.375	-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		1.0906	1.0869	1.0932	3.8993	4.2627	4.6790	4.2058	2.8586	3.7248	2.5221	2.7184	1.5277	2.1420	2.5061	2.8168	3.4691	2.6846
H2	1.0906		1.7685	1.7629	4.7138	4.9765	5.5921	4.8801	3.8362	4.7440	3.4723	3.7283	2.1663	2.4878	2.7332	3.1638	3.7083	2.4555
H3	1.0869	1.7685		1.7654	4.1981	4.7880	4.8255	4.4323	2.5160	3.3573	2.7596	3.0443	2.1743	2.4892	3.4629	3.8115	4.3228	3.6963
H4	1.0932	1.7629	1.7654		4.2066	4.4306	4.8819	4.7484	3.2846	3.9900	2.7954	2.5384	2.1655	3.0554	2.7635	2.6312	3.7981	3.0169
C5	3.8993	4.7138	4.1981	4.2066		1.0889	1.0920	1.0909	2.4145	2.5523	1.5210	2.1455	2.5587	2.7861	3.0140	3.3076	2.7416	4.0382
H6	4.2627	4.9765	4.7880	4.4306	1.0889		1.7565	1.7742	3.3657	3.5333	2.1721	2.4661	2.8765	3.2514	2.7475	2.8662	2.2528	3.7877
H7	4.6790	5.5921	4.8255	4.8819	1.0920	1.7565		1.7682	2.6396	2.3592	2.1595	2.5103	3.4963	3.7442	4.0380	4.1798	3.7838	5.0876
H8	4.2058	4.8801	4.4323	4.7484	1.0909	1.7742	1.7682		2.7135	2.9621	2.1573	3.0556	2.7831	2.5684	3.2999	3.8831	2.8596	4.1730
O9	2.8586	3.8362	2.5160	3.2846	2.4145	3.3657	2.6396	2.7135		0.9579	1.4276	2.0645	2.3835	2.5702	3.7551	4.0872	4.1166	4.5405
H10	3.7248	4.7440	3.3573	3.9900	2.5523	3.5333	2.3592	2.9621	0.9579		1.9573	2.3240	3.2258	3.4539	4.4705	4.6781	4.7331	5.3460
C11	2.5221	3.4723	2.7596	2.7954	1.5210	2.1721	2.1595	2.1573	1.4276	1.9573		1.0993	1.5310	2.1195	2.5344	2.7706	2.8474	3.4774
H12	2.7184	3.7283	3.0443	2.5384	2.1455	2.4661	2.5103	3.0556	2.0645	2.3240	1.0993		2.1410	3.0220	2.7983	2.5903	3.2553	3.7583
C13	1.5277	2.1663	2.1743	2.1655	2.5587	2.8765	3.4963	2.7831	2.3835	3.2258	1.5310	2.1410		1.0946	1.5269	2.1712	2.1887	2.1613
H14	2.1420	2.4878	2.4892	3.0554	2.7861	3.2514	3.7442	2.5684	2.5702	3.4539	2.1195	3.0220	1.0946		2.1425	3.0583	2.4670	2.5207
C15	2.5061	2.7332	3.4629	2.7635	3.0140	2.7475	4.0380	3.2999	3.7551	4.4705	2.5344	2.7983	1.5269	2.1425		1.0930	1.0892	1.0901
H16	2.8168	3.1638	3.8115	2.6312	3.3076	2.8662	4.1798	3.8831	4.0872	4.6781	2.7706	2.5903	2.1712	3.0583	1.0930		1.7665	1.7606
H17	3.4691	3.7083	4.3228	3.7981	2.7416	2.2528	3.7838	2.8596	4.1166	4.7331	2.8474	3.2553	2.1887	2.4670	1.0892	1.7665		1.7571
H18	2.6846	2.4555	3.6963	3.0169	4.0382	3.7877	5.0876	4.1730	4.5405	5.3460	3.4774	3.7583	2.1613	2.5207	1.0901	1.7606	1.7571

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	111.088	C1	C13	H14	108.410
C1	C13	C15	110.255	H2	C1	H3	108.617
H2	C1	H4	107.659	H2	C1	C13	110.548
H3	C1	H4	108.151	H3	C1	C13	111.415
H4	C1	C13	110.335	C5	C11	O9	109.903
C5	C11	H12	108.870	C5	C11	C13	113.937
H6	C5	H7	107.295	H6	C5	H8	108.962
H6	C5	C11	111.592	H7	C5	H8	108.196
H7	C5	C11	110.397	H8	C5	C11	110.288
O9	C11	H12	108.877	O9	C11	C13	107.288
H10	O9	C11	108.665	C11	C13	H14	106.474
C11	C13	C15	111.949	H12	C11	C13	107.845
C13	C15	H16	110.848	C13	C15	H17	112.491
C13	C15	H18	110.236	H14	C13	C15	108.499
H16	C15	H17	108.102	H16	C15	H18	107.508
H17	C15	H18	107.464

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.280
2	H	0.250
3	H	0.280
4	H	0.253
5	C	-1.147
6	H	0.295
7	H	0.200
8	H	0.282
9	O	-0.641
10	H	0.085
11	C	0.566
12	H	0.218
13	C	0.750
14	H	0.275
15	C	-1.160
16	H	0.283
17	H	0.284
18	H	0.206

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

	x	y	z	Total
	0.736	1.038	0.789	1.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.598	-0.650	2.010
y	-0.650	-42.135	-1.214
z	2.010	-1.214	-39.973

Traceless
	x	y	z
x	4.456	-0.650	2.010
y	-0.650	-3.849	-1.214
z	2.010	-1.214	-0.607

Polar
3z²-r²	-1.213
x²-y²	5.537
xy	-0.650
xz	2.010
yz	-1.214

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

	x	y	z
x	11.037	0.108	-0.029
y	0.108	10.463	-0.004
z	-0.029	-0.004	9.083

<r²> (average value of r²) Å²

<r²>	194.405
(<r²>)^1/2	13.943

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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