CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-272.941982
Energy at 298.15K	-272.955423
Nuclear repulsion energy	264.646401

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3897	3710	23.80
2	A	3174	3021	14.26
3	A	3163	3010	21.62
4	A	3152	3000	32.19
5	A	3137	2985	86.54
6	A	3135	2984	5.26
7	A	3130	2979	10.33
8	A	3062	2914	19.71
9	A	3061	2913	57.68
10	A	3056	2909	25.27
11	A	3052	2904	9.65
12	A	2988	2844	45.44
13	A	1529	1456	8.67
14	A	1515	1442	5.93
15	A	1508	1435	16.36
16	A	1502	1430	4.56
17	A	1497	1424	4.06
18	A	1495	1423	4.38
19	A	1432	1363	11.91
20	A	1424	1355	6.92
21	A	1417	1348	13.45
22	A	1409	1341	7.06
23	A	1377	1310	9.20
24	A	1348	1283	0.75
25	A	1335	1270	13.10
26	A	1273	1211	24.80
27	A	1200	1143	6.07
28	A	1188	1130	16.05
29	A	1161	1105	8.01
30	A	1112	1058	89.53
31	A	1089	1037	9.13
32	A	994	946	4.79
33	A	975	928	4.60
34	A	962	916	11.84
35	A	936	891	0.95
36	A	908	864	8.31
37	A	796	757	1.83
38	A	531	505	3.36
39	A	466	444	9.58
40	A	416	396	1.04
41	A	371	353	1.86
42	A	365	347	4.19
43	A	288	274	5.34
44	A	266	253	116.22
45	A	242	230	2.73
46	A	226	215	0.51
47	A	210	200	0.56
48	A	82	78	2.04

Unscaled Zero Point Vibrational Energy (zpe) 36422.3 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 34666.7 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 mPW1PW91/6-31+G**

A	B	C
0.14655	0.09998	0.06467

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.568	-1.146	0.068
H2	-2.540	-1.087	-0.432
H3	-1.097	-2.092	-0.201
H4	-1.752	-1.153	1.149
C5	1.647	1.056	-0.052
H6	1.307	2.010	0.356
H7	2.646	0.869	0.356
H8	1.737	1.150	-1.139
O9	1.236	-1.327	-0.134
H10	2.118	-1.432	0.233
C11	0.701	-0.082	0.308
H12	0.574	-0.110	1.403
C13	-0.689	0.041	-0.322
H14	-0.540	0.018	-1.410
C15	-1.370	1.358	0.051
H16	-1.448	1.467	1.139
H17	-0.840	2.231	-0.339
H18	-2.386	1.385	-0.353

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0940	1.0908	1.0962	3.8989	4.2792	4.6799	4.2018	2.8177	3.7014	2.5182	2.7293	1.5285	2.1444	2.5122	2.8265	3.4786	2.6933
H2	1.0940		1.7734	1.7675	4.7185	5.0010	5.5978	4.8781	3.7952	4.7178	3.4730	3.7446	2.1708	2.4853	2.7535	3.1911	3.7294	2.4788
H3	1.0908	1.7734		1.7701	4.1786	4.7872	4.8045	4.4070	2.4560	3.3106	2.7444	3.0492	2.1757	2.4950	3.4703	3.8191	4.3329	3.7119
H4	1.0962	1.7675	1.7701		4.2277	4.4708	4.9046	4.7654	3.2564	3.9865	2.8057	2.5621	2.1726	3.0642	2.7673	2.6377	3.8073	3.0168
C5	3.8989	4.7185	4.1786	4.2277		1.0925	1.0953	1.0941	2.4201	2.5488	1.5230	2.1514	2.5606	2.7757	3.0334	3.3414	2.7651	4.0571
H6	4.2792	5.0010	4.7872	4.4708	1.0925		1.7599	1.7780	3.3744	3.5392	2.1789	2.4751	2.8840	3.2406	2.7716	2.9144	2.2669	3.8113
H7	4.6799	5.5978	4.8045	4.9046	1.0953	1.7599		1.7713	2.6552	2.3639	2.1650	2.5192	3.5018	3.7407	4.0569	4.2108	3.8063	5.1074
H8	4.2018	4.8781	4.4070	4.7654	1.0941	1.7780	1.7713		2.7199	2.9490	2.1641	3.0661	2.7893	2.5576	3.3334	3.9283	2.9069	4.2037
O9	2.8177	3.7952	2.4560	3.2564	2.4201	3.3744	2.6552	2.7199		0.9612	1.4254	2.0702	2.3696	2.5681	3.7468	4.0785	4.1249	4.5306
H10	3.7014	4.7178	3.3106	3.9865	2.5488	3.5392	2.3639	2.9490	0.9612		1.9584	2.3457	3.2186	3.4457	4.4707	4.6843	4.7432	5.3450
C11	2.5182	3.4730	2.7444	2.8057	1.5230	2.1789	2.1650	2.1641	1.4254	1.9584		1.1035	1.5312	2.1222	2.5360	2.7768	2.8539	3.4816
H12	2.7293	3.7446	3.0492	2.5621	2.1514	2.4751	2.5192	3.0661	2.0702	2.3457	1.1035		2.1437	3.0293	2.7864	2.5779	3.2424	3.7526
C13	1.5285	2.1708	2.1757	2.1726	2.5606	2.8840	3.5018	2.7893	2.3696	3.2186	1.5312	2.1437		1.0987	1.5286	2.1776	2.1947	2.1650
H14	2.1444	2.4853	2.4950	3.0642	2.7757	3.2406	3.7407	2.5576	2.5681	3.4457	2.1222	3.0293	1.0987		2.1493	3.0694	2.4770	2.5287
C15	2.5122	2.7535	3.4703	2.7673	3.0334	2.7716	4.0569	3.3334	3.7468	4.4707	2.5360	2.7864	1.5286	2.1493		1.0961	1.0927	1.0935
H16	2.8265	3.1911	3.8191	2.6377	3.3414	2.9144	4.2108	3.9283	4.0785	4.6843	2.7768	2.5779	2.1776	3.0694	1.0961		1.7708	1.7637
H17	3.4786	3.7294	4.3329	3.8073	2.7651	2.2669	3.8063	2.9069	4.1249	4.7432	2.8539	3.2424	2.1947	2.4770	1.0927	1.7708		1.7620
H18	2.6933	2.4788	3.7119	3.0168	4.0571	3.8113	5.1074	4.2037	4.5306	5.3450	3.4816	3.7526	2.1650	2.5287	1.0935	1.7637	1.7620

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	110.776	C1	C13	H14	108.301
C1	C13	C15	110.524	H2	C1	H3	108.524
H2	C1	H4	107.609	H2	C1	C13	110.642
H3	C1	H4	108.062	H3	C1	C13	111.225
H4	C1	C13	110.657	C5	C11	O9	110.295
C5	C11	H12	108.951	C5	C11	C13	113.946
H6	C5	H7	107.111	H6	C5	H8	108.808
H6	C5	C11	111.783	H7	C5	H8	108.005
H7	C5	C11	110.499	H8	C5	C11	110.497
O9	C11	H12	109.235	O9	C11	C13	106.488
H10	O9	C11	108.725	C11	C13	H14	106.436
C11	C13	C15	111.957	H12	C11	C13	107.809
C13	C15	H16	111.058	C13	C15	H17	112.645
C13	C15	H18	110.210	H14	C13	C15	108.676
H16	C15	H17	107.993	H16	C15	H18	107.315
H17	C15	H18	107.404

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.680
2	H	0.159
3	H	0.194
4	H	0.157
5	C	-0.650
6	H	0.170
7	H	0.155
8	H	0.184
9	O	-0.513
10	H	0.347
11	C	0.081
12	H	0.137
13	C	0.264
14	H	0.166
15	C	-0.664
16	H	0.166
17	H	0.162
18	H	0.166

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

	x	y	z	Total
	0.815	1.118	0.835	1.616
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.428	-0.703	2.101
y	-0.703	-42.391	-1.291
z	2.101	-1.291	-40.175

Traceless
	x	y	z
x	4.855	-0.703	2.101
y	-0.703	-4.089	-1.291
z	2.101	-1.291	-0.766

Polar
3z²-r²	-1.531
x²-y²	5.963
xy	-0.703
xz	2.101
yz	-1.291

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	195.087
(<r²>)^1/2	13.967

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

using model chemistry: mPW1PW91/6-31+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: mPW1PW91/6-31+G**

States and conformations

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