CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-272.839191
Energy at 298.15K	-272.852729
HF Energy	-272.839191
Nuclear repulsion energy	264.944964

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3834	3631	18.98
2	A	3181	3012	12.47
3	A	3175	3007	18.11
4	A	3157	2990	27.48
5	A	3146	2979	50.99
6	A	3143	2977	31.51
7	A	3139	2972	6.15
8	A	3075	2912	13.08
9	A	3072	2910	48.06
10	A	3068	2905	16.82
11	A	3063	2900	6.14
12	A	3008	2849	46.20
13	A	1551	1469	5.69
14	A	1537	1456	3.10
15	A	1530	1449	13.23
16	A	1526	1445	4.22
17	A	1520	1439	3.49
18	A	1517	1437	1.59
19	A	1457	1380	10.83
20	A	1445	1368	5.67
21	A	1438	1362	10.40
22	A	1429	1353	5.44
23	A	1395	1322	9.59
24	A	1363	1290	0.56
25	A	1352	1281	20.64
26	A	1287	1219	31.38
27	A	1211	1147	9.45
28	A	1203	1139	22.84
29	A	1180	1118	7.16
30	A	1134	1074	65.75
31	A	1105	1046	14.78
32	A	1004	950	4.27
33	A	985	933	6.17
34	A	976	924	7.21
35	A	940	890	0.78
36	A	921	872	4.99
37	A	805	763	2.22
38	A	536	508	3.95
39	A	472	447	8.41
40	A	418	396	0.94
41	A	379	359	2.24
42	A	373	354	12.26
43	A	316	300	111.32
44	A	296	280	4.59
45	A	242	229	0.37
46	A	227	215	0.26
47	A	205	194	0.32
48	A	88	83	1.57

Unscaled Zero Point Vibrational Energy (zpe) 36711.2 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 34765.5 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 M06-2X/6-31G*

A	B	C
0.14641	0.10066	0.06500

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.522	-1.171	0.042
H2	-2.504	-1.134	-0.438
H3	-1.013	-2.087	-0.267
H4	-1.668	-1.202	1.126
C5	1.682	1.062	-0.079
H6	1.341	2.041	0.258
H7	2.661	0.879	0.373
H8	1.800	1.076	-1.166
O9	1.228	-1.310	-0.107
H10	2.091	-1.415	0.325
C11	0.701	-0.056	0.307
H12	0.569	-0.060	1.400
C13	-0.688	0.061	-0.336
H14	-0.551	0.063	-1.423
C15	-1.442	1.333	0.083
H16	-1.570	1.353	1.170
H17	-0.928	2.244	-0.225
H18	-2.434	1.341	-0.376

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0938	1.0913	1.0943	3.9069	4.3079	4.6700	4.1888	2.7568	3.6319	2.5009	2.7290	1.5352	2.1477	2.5062	2.7657	3.4766	2.7052
H2	1.0938		1.7773	1.7742	4.7401	5.0342	5.6024	4.8930	3.7504	4.6662	3.4623	3.7375	2.1761	2.4936	2.7357	3.1051	3.7331	2.4763
H3	1.0913	1.7773		1.7750	4.1488	4.7804	4.7651	4.3277	2.3773	3.2307	2.7190	3.0637	2.1733	2.4847	3.4642	3.7692	4.3314	3.7117
H4	1.0943	1.7742	1.7750		4.2188	4.5080	4.8619	4.7405	3.1491	3.8495	2.7559	2.5261	2.1662	3.0571	2.7504	2.5575	3.7742	3.0507
C5	3.9069	4.7401	4.1488	4.2188		1.0896	1.0947	1.0932	2.4150	2.5435	1.5365	2.1646	2.5851	2.7907	3.1397	3.4955	2.8683	4.1356
H6	4.3079	5.0342	4.7804	4.5080	1.0896		1.7626	1.7800	3.3721	3.5372	2.1924	2.5127	2.8962	3.2117	2.8769	3.1269	2.3286	3.8911
H7	4.6700	5.6024	4.7651	4.8619	1.0947	1.7626		1.7746	2.6599	2.3645	2.1728	2.5127	3.5198	3.7698	4.1387	4.3317	3.8864	5.1706
H8	4.1888	4.8930	4.3277	4.7405	1.0932	1.7800	1.7746		2.6724	2.9179	2.1589	3.0644	2.8128	2.5732	3.4843	4.1101	3.1134	4.3155
O9	2.7568	3.7504	2.3773	3.1491	2.4150	3.3721	2.6599	2.6724		0.9710	1.4220	2.0653	2.3667	2.6042	3.7615	4.0681	4.1578	4.5282
H10	3.6319	4.6662	3.2307	3.8495	2.5435	3.5372	2.3645	2.9179	0.9710		1.9448	2.3044	3.2155	3.4960	4.4829	4.6673	4.7756	5.3444
C11	2.5009	3.4623	2.7190	2.7559	1.5365	2.1924	2.1728	2.1589	1.4220	1.9448		1.1003	1.5349	2.1391	2.5633	2.8081	2.8676	3.4989
H12	2.7290	3.7375	3.0637	2.5261	2.1646	2.5127	2.5127	3.0644	2.0653	2.3044	1.1003		2.1462	3.0392	2.7780	2.5739	3.1917	3.7590
C13	1.5352	2.1761	2.1733	2.1662	2.5851	2.8962	3.5198	2.8128	2.3667	3.2155	1.5349	2.1462		1.0958	1.5370	2.1714	2.1985	2.1650
H14	2.1477	2.4936	2.4847	3.0571	2.7907	3.2117	3.7698	2.5732	2.6042	3.4960	2.1391	3.0392	1.0958		2.1622	3.0701	2.5162	2.5047
C15	2.5062	2.7357	3.4642	2.7504	3.1397	2.8769	4.1387	3.4843	3.7615	4.4829	2.5633	2.7780	1.5370	2.1622		1.0943	1.0901	1.0929
H16	2.7657	3.1051	3.7692	2.5575	3.4955	3.1269	4.3317	4.1101	4.0681	4.6673	2.8081	2.5739	2.1714	3.0701	1.0943		1.7748	1.7707
H17	3.4766	3.7331	4.3314	3.7742	2.8683	2.3286	3.8864	3.1134	4.1578	4.7756	2.8676	3.1917	2.1985	2.5162	1.0901	1.7748		1.7623
H18	2.7052	2.4763	3.7117	3.0507	4.1356	3.8911	5.1706	4.3155	4.5282	5.3444	3.4989	3.7590	2.1650	2.5047	1.0929	1.7707	1.7623

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	109.094	C1	C13	H14	108.280
C1	C13	C15	109.328	H2	C1	H3	108.855
H2	C1	H4	108.360	H2	C1	C13	110.619
H3	C1	H4	108.608	H3	C1	C13	110.540
H4	C1	C13	109.802	C5	C11	O9	109.370
C5	C11	H12	109.236	C5	C11	C13	114.633
H6	C5	H7	107.599	H6	C5	H8	109.273
H6	C5	C11	112.076	H7	C5	H8	108.414
H7	C5	C11	110.202	H8	C5	C11	109.198
O9	C11	H12	109.273	O9	C11	C13	106.276
H10	O9	C11	107.221	C11	C13	H14	107.631
C11	C13	C15	113.115	H12	C11	C13	107.922
C13	C15	H16	110.084	C13	C15	H17	112.511
C13	C15	H18	109.666	H14	C13	C15	109.274
H16	C15	H17	108.681	H16	C15	H18	108.110
H17	C15	H18	107.663

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.477
2	H	0.151
3	H	0.188
4	H	0.143
5	C	-0.497
6	H	0.162
7	H	0.146
8	H	0.168
9	O	-0.658
10	H	0.407
11	C	0.134
12	H	0.119
13	C	-0.123
14	H	0.150
15	C	-0.486
16	H	0.151
17	H	0.159
18	H	0.162

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

	x	y	z	Total
	0.876	0.893	0.841	1.507
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.003	-0.989	2.025
y	-0.989	-41.561	-1.309
z	2.025	-1.309	-39.754

Traceless
	x	y	z
x	4.655	-0.989	2.025
y	-0.989	-3.682	-1.309
z	2.025	-1.309	-0.972

Polar
3z²-r²	-1.944
x²-y²	5.558
xy	-0.989
xz	2.025
yz	-1.309

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

	x	y	z
x	9.266	-0.018	0.115
y	-0.018	8.486	0.025
z	0.115	0.025	7.589

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/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: M06-2X/6-31G*

States and conformations

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