CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-272.911465
Energy at 298.15K	-272.924933
Nuclear repulsion energy	264.762774

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3819	3621	13.27
2	A	3184	3020	14.80
3	A	3170	3006	23.58
4	A	3158	2994	33.35
5	A	3143	2981	84.85
6	A	3141	2978	10.71
7	A	3137	2974	7.65
8	A	3072	2913	25.78
9	A	3069	2911	41.55
10	A	3067	2908	19.93
11	A	3058	2899	13.24
12	A	2985	2831	52.03
13	A	1554	1474	7.00
14	A	1541	1462	3.99
15	A	1533	1454	13.31
16	A	1529	1450	4.33
17	A	1523	1444	3.12
18	A	1521	1443	2.88
19	A	1457	1382	10.12
20	A	1445	1371	6.53
21	A	1439	1364	12.37
22	A	1431	1357	4.36
23	A	1397	1325	8.08
24	A	1367	1297	0.80
25	A	1358	1287	20.53
26	A	1291	1224	28.66
27	A	1214	1151	5.31
28	A	1200	1138	18.12
29	A	1176	1115	8.16
30	A	1126	1067	82.82
31	A	1103	1046	5.74
32	A	1004	952	5.63
33	A	985	934	4.81
34	A	972	921	10.71
35	A	945	896	1.23
36	A	916	869	5.85
37	A	801	759	2.25
38	A	531	503	3.99
39	A	467	443	8.36
40	A	415	394	0.79
41	A	371	352	4.36
42	A	368	349	5.00
43	A	291	276	26.38
44	A	284	269	89.70
45	A	243	230	0.74
46	A	228	216	0.27
47	A	211	200	0.46
48	A	82	78	1.63

Unscaled Zero Point Vibrational Energy (zpe) 36657.0 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 34761.8 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 mPW1PW91/6-31G*

A	B	C
0.14671	0.10009	0.06477

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.567	-1.145	0.065
H2	-2.538	-1.088	-0.436
H3	-1.091	-2.089	-0.205
H4	-1.752	-1.155	1.146
C5	1.650	1.052	-0.056
H6	1.315	2.012	0.346
H7	2.649	0.862	0.353
H8	1.742	1.137	-1.143
O9	1.231	-1.326	-0.136
H10	2.099	-1.437	0.272
C11	0.702	-0.084	0.309
H12	0.574	-0.104	1.405
C13	-0.688	0.044	-0.321
H14	-0.539	0.022	-1.410
C15	-1.369	1.359	0.054
H16	-1.449	1.465	1.142
H17	-0.835	2.233	-0.331
H18	-2.385	1.391	-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		1.0947	1.0912	1.0968	3.8972	4.2836	4.6781	4.1972	2.8113	3.6829	2.5162	2.7317	1.5280	2.1436	2.5123	2.8261	3.4789	2.6973
H2	1.0947		1.7751	1.7683	4.7187	5.0070	5.5978	4.8759	3.7891	4.7036	3.4729	3.7478	2.1722	2.4859	2.7567	3.1935	3.7340	2.4857
H3	1.0912	1.7751		1.7706	4.1709	4.7860	4.7961	4.3945	2.4450	3.2898	2.7377	3.0499	2.1735	2.4928	3.4692	3.8176	4.3311	3.7157
H4	1.0968	1.7683	1.7706		4.2291	4.4804	4.9055	4.7645	3.2518	3.9585	2.8050	2.5652	2.1729	3.0643	2.7680	2.6374	3.8078	3.0214
C5	3.8972	4.7187	4.1709	4.2291		1.0931	1.0963	1.0946	2.4157	2.5501	1.5238	2.1514	2.5599	2.7720	3.0362	3.3480	2.7648	4.0593
H6	4.2836	5.0070	4.7860	4.4804	1.0931		1.7617	1.7787	3.3735	3.5376	2.1842	2.4799	2.8862	3.2367	2.7772	2.9279	2.2646	3.8154
H7	4.6781	5.5978	4.7961	4.9055	1.0963	1.7617		1.7711	2.6524	2.3650	2.1654	2.5193	3.5016	3.7384	4.0597	4.2170	3.8062	5.1102
H8	4.1972	4.8759	4.3945	4.7645	1.0946	1.7787	1.7711		2.7094	2.9590	2.1635	3.0658	2.7886	2.5527	3.3403	3.9386	2.9154	4.2089
O9	2.8113	3.7891	2.4450	3.2518	2.4157	3.3735	2.6524	2.7094		0.9650	1.4215	2.0742	2.3654	2.5638	3.7427	4.0755	4.1197	4.5279
H10	3.6829	4.7036	3.2898	3.9585	2.5501	3.5376	2.3650	2.9590	0.9650		1.9449	2.3206	3.2110	3.4517	4.4598	4.6653	4.7367	5.3371
C11	2.5162	3.4729	2.7377	2.8050	1.5238	2.1842	2.1654	2.1635	1.4215	1.9449		1.1044	1.5312	2.1220	2.5368	2.7787	2.8528	3.4838
H12	2.7317	3.7478	3.0499	2.5652	2.1514	2.4799	2.5193	3.0658	2.0742	2.3206	1.1044		2.1438	3.0297	2.7827	2.5739	3.2345	3.7521
C13	1.5280	2.1722	2.1735	2.1729	2.5599	2.8862	3.5016	2.7886	2.3654	3.2110	1.5312	2.1438		1.0989	1.5279	2.1773	2.1938	2.1663
H14	2.1436	2.4859	2.4928	3.0643	2.7720	3.2367	3.7384	2.5527	2.5638	3.4517	2.1220	3.0297	1.0989		2.1488	3.0695	2.4772	2.5290
C15	2.5123	2.7567	3.4692	2.7680	3.0362	2.7772	4.0597	3.3403	3.7427	4.4598	2.5368	2.7827	1.5279	2.1488		1.0967	1.0935	1.0943
H16	2.8261	3.1935	3.8176	2.6374	3.3480	2.9279	4.2170	3.9386	4.0755	4.6653	2.7787	2.5739	2.1773	3.0695	1.0967		1.7712	1.7649
H17	3.4789	3.7340	4.3311	3.8078	2.7648	2.2646	3.8062	2.9154	4.1197	4.7367	2.8528	3.2345	2.1938	2.4772	1.0935	1.7712		1.7633
H18	2.6973	2.4857	3.7157	3.0214	4.0593	3.8154	5.1102	4.2089	4.5279	5.3371	3.4838	3.7521	2.1663	2.5290	1.0943	1.7649	1.7633

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	110.667	C1	C13	H14	108.267
C1	C13	C15	110.595	H2	C1	H3	108.595
H2	C1	H4	107.591	H2	C1	C13	110.745
H3	C1	H4	108.046	H3	C1	C13	111.066
H4	C1	C13	110.680	C5	C11	O9	110.158
C5	C11	H12	108.836	C5	C11	C13	113.840
H6	C5	H7	107.153	H6	C5	H8	108.787
H6	C5	C11	112.107	H7	C5	H8	107.881
H7	C5	C11	110.409	H8	C5	C11	110.357
O9	C11	H12	109.762	O9	C11	C13	106.407
H10	O9	C11	107.628	C11	C13	H14	106.408
C11	C13	C15	112.048	H12	C11	C13	107.755
C13	C15	H16	111.048	C13	C15	H17	112.576
C13	C15	H18	110.318	H14	C13	C15	108.678
H16	C15	H17	107.942	H16	C15	H18	107.328
H17	C15	H18	107.413

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.517
2	H	0.162
3	H	0.199
4	H	0.157
5	C	-0.541
6	H	0.174
7	H	0.158
8	H	0.181
9	O	-0.643
10	H	0.404
11	C	0.120
12	H	0.134
13	C	-0.135
14	H	0.165
15	C	-0.526
16	H	0.164
17	H	0.171
18	H	0.173

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

	x	y	z	Total
	0.863	0.896	0.829	1.495
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.673	-0.960	2.004
y	-0.960	-41.147	-1.283
z	2.004	-1.283	-39.234

Traceless
	x	y	z
x	4.518	-0.960	2.004
y	-0.960	-3.694	-1.283
z	2.004	-1.283	-0.824

Polar
3z²-r²	-1.648
x²-y²	5.475
xy	-0.960
xz	2.004
yz	-1.283

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>	194.272
(<r²>)^1/2	13.938

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

using model chemistry: mPW1PW91/6-31G*

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: mPW1PW91/6-31G*

States and conformations

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