CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-51.371360
Energy at 298.15K	-51.384587
Nuclear repulsion energy	146.618518

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3696	3579	2.99
2	A	3141	3042	36.87
3	A	3116	3017	139.98
4	A	3108	3010	91.58
5	A	3101	3003	73.92
6	A	3069	2972	65.25
7	A	3059	2963	59.65
8	A	3040	2944	17.74
9	A	3029	2933	26.17
10	A	3023	2928	67.93
11	A	3014	2919	25.42
12	A	2996	2901	63.37
13	A	1523	1475	3.40
14	A	1520	1472	14.11
15	A	1519	1471	7.65
16	A	1512	1464	8.60
17	A	1507	1459	9.05
18	A	1499	1451	3.58
19	A	1442	1396	2.40
20	A	1426	1381	10.97
21	A	1418	1373	6.95
22	A	1389	1345	0.88
23	A	1362	1319	0.97
24	A	1330	1288	0.74
25	A	1295	1254	5.08
26	A	1251	1211	1.30
27	A	1233	1194	21.72
28	A	1189	1152	1.97
29	A	1162	1125	2.81
30	A	1116	1081	15.10
31	A	1045	1012	0.55
32	A	1041	1009	6.83
33	A	995	964	102.73
34	A	979	949	6.09
35	A	931	902	1.91
36	A	912	883	0.29
37	A	824	798	5.73
38	A	762	738	8.84
39	A	480	465	7.44
40	A	438	425	2.23
41	A	380	368	1.61
42	A	273	265	112.60
43	A	266	258	22.39
44	A	246	238	31.99
45	A	221	214	2.30
46	A	219	212	0.32
47	A	110	107	6.92
48	A	73	71	5.20

Unscaled Zero Point Vibrational Energy (zpe) 36139.8 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 34997.8 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 B3LYP/CEP-31G

A	B	C
0.15978	0.07274	0.05460

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.781	1.721	-0.026
H2	-1.829	1.655	-0.357
H3	-0.773	1.978	1.051
H4	-0.289	2.546	-0.573
O5	-2.139	-0.870	-0.263
H6	-2.654	-1.625	0.102
C7	-0.811	-0.792	0.386
H8	-0.930	-0.601	1.473
H9	-0.274	-1.749	0.248
C10	-0.039	0.376	-0.273
H11	-0.014	0.178	-1.361
C12	2.341	-0.739	-0.183
H13	3.383	-0.578	0.146
H14	2.005	-1.702	0.244
H15	2.346	-0.843	-1.284
C16	1.431	0.447	0.256
H17	1.878	1.389	-0.113
H18	1.420	0.523	1.361

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1008	1.1070	1.1050	2.9353	3.8372	2.5466	2.7680	3.5173	1.5563	2.1804	3.9778	4.7593	4.4215	4.2349	2.5680	2.6807	2.8641
H2	1.1008		1.7888	1.7917	2.5459	3.4135	2.7518	3.0407	3.7903	2.2014	2.5463	4.8110	5.6918	5.1308	4.9524	3.5296	3.7238	3.8452
H3	1.1070	1.7888		1.7871	3.4207	4.1737	2.8482	2.6176	3.8445	2.2044	3.1042	4.3130	4.9621	4.6806	4.8101	2.7990	2.9546	2.6500
H4	1.1050	1.7917	1.7871		3.8972	4.8422	3.5118	3.8078	4.3723	2.2052	2.5115	4.2264	4.8743	4.8963	4.3516	2.8376	2.4992	3.2793
O5	2.9353	2.5459	3.4207	3.8972		0.9840	1.4796	2.1326	2.1238	2.4418	2.6113	4.4822	5.5446	4.2569	4.5996	3.8399	4.6108	4.1525
H6	3.8372	3.4135	4.1737	4.8422	0.9840		2.0421	2.4295	2.3875	3.3139	3.5155	5.0803	6.1270	4.6617	5.2466	4.5825	5.4467	4.7745
C7	2.5466	2.7518	2.8482	3.5118	1.4796	2.0421		1.1099	1.1064	1.5474	2.1516	3.2035	4.2067	2.9634	3.5721	2.5647	3.4980	2.7673
H8	2.7680	3.0407	2.6176	3.8078	2.1326	2.4295	1.1099		1.8027	2.1904	3.0789	3.6685	4.5123	3.3670	4.2882	2.8552	3.7892	2.6071
H9	3.5173	3.7903	3.8445	4.3723	2.1238	2.3875	1.1064	1.8027		2.1998	2.5232	2.8353	3.8409	2.2794	3.1665	2.7792	3.8214	3.0444
C10	1.5563	2.2014	2.2044	2.2052	2.4418	3.3139	1.5474	2.1904	2.1998		1.1063	2.6294	3.5768	2.9599	2.8625	1.5635	2.1739	2.1958
H11	2.1804	2.5463	3.1042	2.5115	2.6113	3.5155	2.1516	3.0789	2.5232	1.1063		2.7885	3.7926	3.1917	2.5727	2.1852	2.5701	3.0966
C12	3.9778	4.8110	4.3130	4.2264	4.4822	5.0803	3.2035	3.6685	2.8353	2.6294	2.7885		1.1048	1.1048	1.1056	1.5578	2.1792	2.1967
H13	4.7593	5.6918	4.9621	4.8743	5.5446	6.1270	4.2067	4.5123	3.8409	3.5768	3.7926	1.1048		1.7807	1.7860	2.2073	2.4900	2.5576
H14	4.4215	5.1308	4.6806	4.8963	4.2569	4.6617	2.9634	3.3670	2.2794	2.9599	3.1917	1.1048	1.7807		1.7851	2.2237	3.1136	2.5571
H15	4.2349	4.9524	4.8101	4.3516	4.5996	5.2466	3.5721	4.2882	3.1665	2.8625	2.5727	1.1056	1.7860	1.7851		2.2069	2.5635	3.1175
C16	2.5680	3.5296	2.7990	2.8376	3.8399	4.5825	2.5647	2.8552	2.7792	1.5635	2.1852	1.5578	2.2073	2.2237	2.2069		1.1062	1.1083
H17	2.6807	3.7238	2.9546	2.4992	4.6108	5.4467	3.4980	3.7892	3.8214	2.1739	2.5701	2.1792	2.4900	3.1136	2.5635	1.1062		1.7700
H18	2.8641	3.8452	2.6500	3.2793	4.1525	4.7745	2.7673	2.6071	3.0444	2.1958	3.0966	2.1967	2.5576	2.5571	3.1175	1.1083	1.7700

picture of 1-Butanol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	110.269	C1	C10	H11	108.770
C1	C10	C16	110.801	H2	C1	H3	108.233
H2	C1	H4	108.641	H2	C1	C10	110.729
H3	C1	H4	107.779	H3	C1	C10	110.591
H4	C1	C10	110.772	O5	C7	H8	110.062
O5	C7	H9	109.575	O5	C7	C10	107.519
H6	O5	C7	110.347	C7	C10	H11	107.174
C7	C10	C16	111.059	H8	C7	H9	108.856
H8	C7	C10	109.939	H9	C7	C10	110.881
C10	C16	C12	114.792	C10	C16	H17	107.805
C10	C16	H18	109.354	H11	C10	C16	108.656
C12	C16	H17	108.583	C12	C16	H18	109.809
H13	C12	H14	107.391	H13	C12	H15	107.801
H13	C12	C16	110.842	H14	C12	H15	107.721
H14	C12	C16	112.141	H15	C12	C16	110.760
H17	C16	H18	106.122

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.492
2	H	0.203
3	H	0.114
4	H	0.140
5	O	-0.446
6	H	0.319
7	C	-0.325
8	H	0.127
9	H	0.151
10	C	0.102
11	H	0.132
12	C	-0.441
13	H	0.163
14	H	0.123
15	H	0.136
16	C	-0.257
17	H	0.134
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
	0.808	-1.130	1.293	1.897
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.683	3.484	-3.077
y	3.484	-36.843	-1.741
z	-3.077	-1.741	-39.615

Traceless
	x	y	z
x	-2.454	3.484	-3.077
y	3.484	3.306	-1.741
z	-3.077	-1.741	-0.852

Polar
3z²-r²	-1.704
x²-y²	-3.840
xy	3.484
xz	-3.077
yz	-1.741

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

	x	y	z
x	9.511	-0.043	0.008
y	-0.043	8.603	-0.132
z	0.008	-0.132	7.302

<r²> (average value of r²) Å²

<r²>	184.309
(<r²>)^1/2	13.576

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)

using model chemistry: B3LYP/CEP-31G

States and conformations

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All results from a given calculation for C5H12O (1-Butanol, 2-methyl-)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)