CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-272.918473
Energy at 298.15K	-272.931783
HF Energy	-272.918473
Nuclear repulsion energy	263.377368

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3745	3691	9.98
2	A	3082	3037	19.61
3	A	3069	3025	28.79
4	A	3060	3016	41.30
5	A	3044	3000	101.01
6	A	3041	2997	12.22
7	A	3036	2992	10.09
8	A	2980	2937	38.74
9	A	2977	2934	45.81
10	A	2973	2930	25.36
11	A	2964	2921	9.22
12	A	2891	2849	50.25
13	A	1497	1475	6.31
14	A	1483	1462	4.15
15	A	1477	1455	13.08
16	A	1469	1448	2.90
17	A	1466	1445	2.41
18	A	1464	1443	3.98
19	A	1401	1380	7.38
20	A	1383	1363	14.42
21	A	1382	1362	3.09
22	A	1373	1353	2.08
23	A	1345	1326	7.37
24	A	1318	1299	2.38
25	A	1312	1293	10.35
26	A	1249	1231	24.89
27	A	1170	1154	3.92
28	A	1156	1139	9.43
29	A	1121	1105	3.64
30	A	1069	1053	58.29
31	A	1036	1021	27.75
32	A	977	963	4.11
33	A	950	936	2.23
34	A	923	910	7.79
35	A	917	903	14.19
36	A	867	854	15.87
37	A	771	760	1.57
38	A	519	512	3.18
39	A	453	447	9.72
40	A	411	405	0.96
41	A	365	360	2.09
42	A	361	356	3.21
43	A	281	277	8.24
44	A	255	251	96.04
45	A	236	233	3.75
46	A	226	223	0.38
47	A	208	205	0.77
48	A	75	74	1.59

Unscaled Zero Point Vibrational Energy (zpe) 35411.9 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 34902.0 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 B97D3/TZVP

A	B	C
0.14502	0.09901	0.06401

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.580	-1.152	0.077
H2	-2.555	-1.089	-0.420
H3	-1.113	-2.103	-0.189
H4	-1.756	-1.148	1.161
C5	1.643	1.070	-0.044
H6	1.295	2.018	0.378
H7	2.646	0.884	0.360
H8	1.727	1.176	-1.132
O9	1.258	-1.337	-0.143
H10	2.147	-1.410	0.227
C11	0.703	-0.083	0.308
H12	0.573	-0.116	1.406
C13	-0.693	0.035	-0.325
H14	-0.545	0.006	-1.415
C15	-1.373	1.361	0.043
H16	-1.438	1.480	1.133
H17	-0.845	2.229	-0.363
H18	-2.396	1.382	-0.352

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0964	1.0926	1.0986	3.9159	4.2897	4.6990	4.2205	2.8520	3.7388	2.5306	2.7337	1.5348	2.1532	2.5212	2.8388	3.4878	2.6960
H2	1.0964		1.7777	1.7725	4.7353	5.0112	5.6171	4.8960	3.8307	4.7572	3.4862	3.7505	2.1771	2.4957	2.7590	3.2028	3.7337	2.4771
H3	1.0926	1.7777		1.7743	4.2056	4.8071	4.8330	4.4396	2.4922	3.3593	2.7616	3.0556	2.1835	2.5054	3.4817	3.8328	4.3446	3.7173
H4	1.0986	1.7725	1.7743		4.2341	4.4667	4.9147	4.7743	3.2897	4.0224	2.8122	2.5595	2.1769	3.0717	2.7738	2.6476	3.8162	3.0166
C5	3.9159	4.7353	4.2056	4.2341		1.0948	1.0979	1.0963	2.4400	2.5453	1.5289	2.1577	2.5700	2.7921	3.0314	3.3230	2.7628	4.0620
H6	4.2897	5.0112	4.8071	4.4667	1.0948		1.7650	1.7822	3.3961	3.5360	2.1843	2.4771	2.8944	3.2627	2.7683	2.8855	2.2738	3.8152
H7	4.6990	5.6171	4.8330	4.9147	1.0979	1.7650		1.7768	2.6671	2.3509	2.1714	2.5285	3.5127	3.7555	4.0605	4.1991	3.8107	5.1163
H8	4.2205	4.8960	4.4396	4.7743	1.0963	1.7822	1.7768		2.7411	2.9512	2.1699	3.0733	2.7945	2.5709	3.3206	3.9034	2.8836	4.2009
O9	2.8520	3.8307	2.4922	3.2897	2.4400	3.3961	2.6671	2.7411		0.9661	1.4442	2.0882	2.3918	2.5831	3.7733	4.1024	4.1461	4.5591
H10	3.7388	4.7572	3.3593	4.0224	2.5453	3.5360	2.3509	2.9512	0.9661		1.9633	2.3542	3.2339	3.4568	4.4840	4.6929	4.7481	5.3635
C11	2.5306	3.4862	2.7616	2.8122	1.5289	2.1843	2.1714	2.1699	1.4442	1.9633		1.1062	1.5367	2.1291	2.5426	2.7754	2.8621	3.4900
H12	2.7337	3.7505	3.0556	2.5595	2.1577	2.4771	2.5285	3.0733	2.0882	2.3542	1.1062		2.1498	3.0369	2.7984	2.5820	3.2624	3.7615
C13	1.5348	2.1771	2.1835	2.1769	2.5700	2.8944	3.5127	2.7945	2.3918	3.2339	1.5367	2.1498		1.1003	1.5350	2.1831	2.2001	2.1713
H14	2.1532	2.4957	2.5054	3.0717	2.7921	3.2627	3.7555	2.5709	2.5831	3.4568	2.1291	3.0369	1.1003		2.1549	3.0749	2.4773	2.5390
C15	2.5212	2.7590	3.4817	2.7738	3.0314	2.7683	4.0605	3.3206	3.7733	4.4840	2.5426	2.7984	1.5350	2.1549		1.0983	1.0946	1.0957
H16	2.8388	3.2028	3.8328	2.6476	3.3230	2.8855	4.1991	3.9034	4.1024	4.6929	2.7754	2.5820	2.1831	3.0749	1.0983		1.7747	1.7691
H17	3.4878	3.7337	4.3446	3.8162	2.7628	2.2738	3.8107	2.8836	4.1461	4.7481	2.8621	3.2624	2.2001	2.4773	1.0946	1.7747		1.7673
H18	2.6960	2.4771	3.7173	3.0166	4.0620	3.8152	5.1163	4.2009	4.5591	5.3635	3.4900	3.7615	2.1713	2.5390	1.0957	1.7691	1.7673

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	110.952	C1	C13	H14	108.470
C1	C13	C15	110.429	H2	C1	H3	108.601
H2	C1	H4	107.712	H2	C1	C13	110.561
H3	C1	H4	108.138	H3	C1	C13	111.297
H4	C1	C13	110.419	C5	C11	O9	110.275
C5	C11	H12	108.883	C5	C11	C13	113.927
H6	C5	H7	107.212	H6	C5	H8	108.862
H6	C5	C11	111.650	H7	C5	H8	108.147
H7	C5	C11	110.435	H8	C5	C11	110.413
O9	C11	H12	109.214	O9	C11	C13	106.674
H10	O9	C11	107.424	C11	C13	H14	106.504
C11	C13	C15	111.738	H12	C11	C13	107.750
C13	C15	H16	110.911	C13	C15	H17	112.497
C13	C15	H18	110.135	H14	C13	C15	108.591
H16	C15	H17	108.052	H16	C15	H18	107.472
H17	C15	H18	107.581

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.344
2	H	0.107
3	H	0.139
4	H	0.088
5	C	-0.370
6	H	0.115
7	H	0.101
8	H	0.119
9	O	-0.355
10	H	0.252
11	C	0.006
12	H	0.085
13	C	-0.003
14	H	0.098
15	C	-0.374
16	H	0.102
17	H	0.120
18	H	0.116

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

	x	y	z	Total
	0.786	1.063	0.774	1.532
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.797	-0.638	1.999
y	-0.638	-42.546	-1.195
z	1.999	-1.195	-40.314

Traceless
	x	y	z
x	4.632	-0.638	1.999
y	-0.638	-3.990	-1.195
z	1.999	-1.195	-0.643

Polar
3z²-r²	-1.285
x²-y²	5.748
xy	-0.638
xz	1.999
yz	-1.195

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

	x	y	z
x	10.983	0.127	0.043
y	0.127	10.253	0.006
z	0.043	0.006	8.913

<r²> (average value of r²) Å²

<r²>	196.800
(<r²>)^1/2	14.029

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

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

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