CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-272.809686
Energy at 298.15K	-272.823027
HF Energy	-272.809686
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3666	3594	3.73
2	A	3100	3039	21.60
3	A	3083	3022	32.59
4	A	3072	3012	44.84
5	A	3056	2996	103.29
6	A	3054	2994	16.13
7	A	3048	2989	9.32
8	A	2989	2930	34.58
9	A	2986	2927	50.28
10	A	2983	2924	24.97
11	A	2970	2911	17.14
12	A	2887	2831	61.14
13	A	1525	1495	4.65
14	A	1511	1482	4.40
15	A	1505	1476	9.29
16	A	1498	1468	2.79
17	A	1494	1465	2.84
18	A	1492	1462	1.94
19	A	1425	1397	6.84
20	A	1407	1380	7.98
21	A	1406	1378	6.81
22	A	1397	1370	0.56
23	A	1361	1334	7.23
24	A	1334	1308	4.43
25	A	1328	1302	15.76
26	A	1263	1238	29.12
27	A	1183	1160	3.49
28	A	1166	1143	11.43
29	A	1135	1113	4.99
30	A	1084	1062	63.77
31	A	1054	1033	20.68
32	A	985	965	4.30
33	A	960	941	3.09
34	A	936	918	16.06
35	A	928	910	3.45
36	A	881	864	9.82
37	A	776	761	2.03
38	A	520	510	3.45
39	A	454	445	8.18
40	A	411	403	0.52
41	A	372	364	0.80
42	A	367	359	7.32
43	A	292	286	9.84
44	A	279	274	97.54
45	A	242	237	0.53
46	A	228	223	0.24
47	A	208	204	0.46
48	A	75	74	1.46

Unscaled Zero Point Vibrational Energy (zpe) 35685.7 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 34986.2 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 B97D3/6-31G*

A	B	C
0.14457	0.09872	0.06386

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.583	-1.151	0.074
H2	-2.562	-1.088	-0.426
H3	-1.112	-2.103	-0.195
H4	-1.762	-1.151	1.161
C5	1.654	1.064	-0.048
H6	1.315	2.021	0.370
H7	2.662	0.870	0.354
H8	1.738	1.164	-1.141
O9	1.248	-1.339	-0.146
H10	2.124	-1.431	0.267
C11	0.705	-0.086	0.310
H12	0.576	-0.113	1.413
C13	-0.694	0.039	-0.324
H14	-0.545	0.013	-1.418
C15	-1.373	1.369	0.046
H16	-1.438	1.485	1.140
H17	-0.838	2.240	-0.356
H18	-2.398	1.395	-0.350

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1003	1.0962	1.1023	3.9245	4.3071	4.7097	4.2264	2.8461	3.7232	2.5348	2.7442	1.5382	2.1579	2.5281	2.8469	3.4979	2.7068
H2	1.1003		1.7849	1.7783	4.7485	5.0332	5.6325	4.9060	3.8282	4.7493	3.4952	3.7648	2.1843	2.5025	2.7697	3.2148	3.7484	2.4901
H3	1.0962	1.7849		1.7799	4.2075	4.8188	4.8351	4.4373	2.4810	3.3371	2.7611	3.0646	2.1869	2.5089	3.4899	3.8423	4.3546	3.7310
H4	1.1023	1.7783	1.7799		4.2480	4.4904	4.9305	4.7867	3.2874	3.9981	2.8191	2.5705	2.1835	3.0806	2.7830	2.6562	3.8285	3.0291
C5	3.9245	4.7485	4.2075	4.2480		1.0987	1.1020	1.0999	2.4386	2.5584	1.5338	2.1644	2.5766	2.7962	3.0442	3.3401	2.7733	4.0776
H6	4.3071	5.0332	4.8188	4.4904	1.0987		1.7719	1.7879	3.4002	3.5476	2.1949	2.4879	2.9062	3.2701	2.7852	2.9092	2.2832	3.8343
H7	4.7097	5.6325	4.8351	4.9305	1.1020	1.7719		1.7816	2.6694	2.3645	2.1782	2.5375	3.5225	3.7628	4.0770	4.2199	3.8251	5.1359
H8	4.2264	4.9060	4.4373	4.7867	1.0999	1.7879	1.7816		2.7373	2.9775	2.1759	3.0826	2.8006	2.5719	3.3359	3.9237	2.8999	4.2176
O9	2.8461	3.8282	2.4810	3.2874	2.4386	3.4002	2.6694	2.7373		0.9730	1.4394	2.0940	2.3877	2.5806	3.7731	4.1042	4.1476	4.5623
H10	3.7232	4.7493	3.3371	3.9981	2.5584	3.5476	2.3645	2.9775	0.9730		1.9559	2.3345	3.2331	3.4712	4.4854	4.6862	4.7583	5.3690
C11	2.5348	3.4952	2.7611	2.8191	1.5338	2.1949	2.1782	2.1759	1.4394	1.9559		1.1106	1.5409	2.1351	2.5502	2.7842	2.8698	3.5017
H12	2.7442	3.7648	3.0646	2.5705	2.1644	2.4879	2.5375	3.0826	2.0940	2.3345	1.1106		2.1568	3.0473	2.8034	2.5853	3.2656	3.7720
C13	1.5382	2.1843	2.1869	2.1835	2.5766	2.9062	3.5225	2.8006	2.3877	3.2331	1.5409	2.1568		1.1041	1.5380	2.1885	2.2054	2.1785
H14	2.1579	2.5025	2.5089	3.0806	2.7962	3.2701	3.7628	2.5719	2.5806	3.4712	2.1351	3.0473	1.1041		2.1607	3.0840	2.4847	2.5471
C15	2.5281	2.7697	3.4899	2.7830	3.0442	2.7852	4.0770	3.3359	3.7731	4.4854	2.5502	2.8034	1.5380	2.1607		1.1021	1.0987	1.0998
H16	2.8469	3.2148	3.8423	2.6562	3.3401	2.9092	4.2199	3.9237	4.1042	4.6862	2.7842	2.5853	2.1885	3.0840	1.1021		1.7804	1.7751
H17	3.4979	3.7484	4.3546	3.8285	2.7733	2.2832	3.8251	2.8999	4.1476	4.7583	2.8698	3.2656	2.2054	2.4847	1.0987	1.7804		1.7740
H18	2.7068	2.4901	3.7310	3.0291	4.0776	3.8343	5.1359	4.2176	4.5623	5.3690	3.5017	3.7720	2.1785	2.5471	1.0998	1.7751	1.7740

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	111.187	C1	C13	H14	108.262
C1	C13	C15	110.374	H2	C1	H3	108.618
H2	C1	H4	107.579	H2	C1	C13	110.762
H3	C1	H4	108.068	H3	C1	C13	111.245
H4	C1	C13	110.448	C5	C11	O9	109.915
C5	C11	H12	108.643	C5	C11	C13	114.127
H6	C5	H7	107.156	H6	C5	H8	108.821
H6	C5	C11	112.084	H7	C5	H8	107.973
H7	C5	C11	110.494	H8	C5	C11	110.176
O9	C11	H12	109.479	O9	C11	C13	106.919
H10	O9	C11	107.132	C11	C13	H14	106.343
C11	C13	C15	112.049	H12	C11	C13	107.665
C13	C15	H16	110.842	C13	C15	H17	112.596
C13	C15	H18	110.366	H14	C13	C15	108.435
H16	C15	H17	107.969	H16	C15	H18	107.395
H17	C15	H18	107.466

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.458
2	H	0.139
3	H	0.175
4	H	0.135
5	C	-0.478
6	H	0.152
7	H	0.134
8	H	0.158
9	O	-0.614
10	H	0.382
11	C	0.142
12	H	0.107
13	C	-0.082
14	H	0.135
15	C	-0.466
16	H	0.142
17	H	0.149
18	H	0.149

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

	x	y	z	Total
	0.819	0.882	0.792	1.441
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.939	-0.893	1.956
y	-0.893	-41.313	-1.241
z	1.956	-1.241	-39.387

Traceless
	x	y	z
x	4.411	-0.893	1.956
y	-0.893	-3.650	-1.241
z	1.956	-1.241	-0.761

Polar
3z²-r²	-1.522
x²-y²	5.374
xy	-0.893
xz	1.956
yz	-1.241

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

	x	y	z
x	9.686	0.014	0.140
y	0.014	8.861	0.018
z	0.140	0.018	7.722

<r²> (average value of r²) Å²

<r²>	196.714
(<r²>)^1/2	14.025

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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