CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-51.440114
Energy at 298.15K	-51.453400
Nuclear repulsion energy	146.504643

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'	3796	3666	11.28
2	A'	3105	2998	130.21
3	A'	3101	2994	85.43
4	A'	3044	2939	30.23
5	A'	3035	2931	48.16
6	A'	3022	2918	16.45
7	A'	3002	2899	58.11
8	A'	1525	1472	1.98
9	A'	1511	1460	6.77
10	A'	1511	1459	13.33
11	A'	1491	1440	2.71
12	A'	1458	1408	4.22
13	A'	1421	1373	4.76
14	A'	1363	1316	2.01
15	A'	1341	1295	27.96
16	A'	1244	1202	32.48
17	A'	1197	1156	6.23
18	A'	1113	1075	5.93
19	A'	1050	1014	92.01
20	A'	992	958	11.83
21	A'	949	916	8.31
22	A'	791	764	5.04
23	A'	544	525	1.34
24	A'	393	379	6.70
25	A'	317	306	5.77
26	A'	255	246	0.01
27	A'	209	201	2.32
28	A"	3098	2992	44.73
29	A"	3097	2990	9.84
30	A"	3087	2981	54.30
31	A"	3036	2932	87.43
32	A"	3028	2924	3.95
33	A"	1500	1448	1.17
34	A"	1489	1438	0.60
35	A"	1406	1358	8.14
36	A"	1358	1312	0.92
37	A"	1311	1266	0.40
38	A"	1241	1198	0.02
39	A"	1166	1126	6.49
40	A"	996	961	0.18
41	A"	955	922	0.01
42	A"	917	886	1.45
43	A"	787	760	0.44
44	A"	360	347	0.31
45	A"	299	289	125.12
46	A"	241	233	1.10
47	A"	106	103	0.00
48	A"	70	68	11.02

Unscaled Zero Point Vibrational Energy (zpe) 36162.3 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 34921.9 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
0.19621	0.06076	0.05450

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.260	-0.326	2.192
H2	1.260	-0.326	-2.192
H3	0.517	-1.689	-1.311
H4	0.517	-1.689	1.311
H5	2.286	-1.491	-1.309
H6	2.286	-1.491	1.309
H7	0.036	1.530	0.887
H8	0.036	1.530	-0.887
H9	-1.475	-0.479	-0.897
H10	-1.475	-0.479	0.897
C11	1.329	-0.940	-1.276
C12	1.329	-0.940	1.276
C13	0.000	0.872	0.000
C14	-1.367	0.162	0.000
H15	-3.247	0.757	0.000
O16	-2.378	1.196	0.000
H17	2.125	0.606	0.000
C18	1.243	-0.062	0.000

Atom - Atom Distances (Å)

	H1	H2	H3	H4	H5	H6	H7	H8	H9	H10	C11	C12	C13	C14	H15	O16	H17	C18
H1		4.3847	3.8318	1.7849	3.8304	1.7862	2.5781	3.7980	4.1292	3.0304	3.5233	1.1050	2.7979	3.4567	5.1276	4.5122	2.5343	2.2082
H2	4.3847		1.7849	3.8318	1.7862	3.8304	3.7980	2.5781	3.0304	4.1292	1.1050	3.5233	2.7979	3.4567	5.1276	4.5122	2.5343	2.2082
H3	3.8318	1.7849		2.6219	1.7797	3.1674	3.9271	3.2818	2.3673	3.2107	1.1047	2.8131	2.9224	2.9491	4.6765	4.2924	3.0932	2.2115
H4	1.7849	3.8318	2.6219		3.1674	1.7797	3.2818	3.9271	3.2107	2.3673	2.8131	1.1047	2.9224	2.9491	4.6765	4.2924	3.0932	2.2115
H5	3.8304	1.7862	1.7797	3.1674		2.6185	4.3605	3.7906	3.9167	4.4764	1.1050	2.8116	3.5388	4.2185	6.1140	5.5399	2.4773	2.2008
H6	1.7862	3.8304	3.1674	1.7797	2.6185		3.7906	4.3605	4.4764	3.9167	2.8116	1.1050	3.5388	4.2185	6.1140	5.5399	2.4773	2.2008
H7	2.5781	3.7980	3.9271	3.2818	4.3605	3.7906		1.7741	3.0827	2.5140	3.5288	2.8149	1.1053	2.1509	3.4872	2.5933	2.4508	2.1862
H8	3.7980	2.5781	3.2818	3.9271	3.7906	4.3605	1.7741		2.5140	3.0827	2.8149	3.5288	1.1053	2.1509	3.4872	2.5933	2.4508	2.1862
H9	4.1292	3.0304	2.3673	3.2107	3.9167	4.4764	3.0827	2.5140		1.7943	2.8669	3.5776	2.1920	1.1082	2.3393	2.1042	3.8658	2.8929
H10	3.0304	4.1292	3.2107	2.3673	4.4764	3.9167	2.5140	3.0827	1.7943		3.5776	2.8669	2.1920	1.1082	2.3393	2.1042	3.8658	2.8929
C11	3.5233	1.1050	1.1047	2.8131	1.1050	2.8116	3.5288	2.8149	2.8669	3.5776		2.5527	2.5840	3.1803	5.0445	4.4648	2.1569	1.5514
C12	1.1050	3.5233	2.8131	1.1047	2.8116	1.1050	2.8149	3.5288	3.5776	2.8669	2.5527		2.5840	3.1803	5.0445	4.4648	2.1569	1.5514
C13	2.7979	2.7979	2.9224	2.9224	3.5388	3.5388	1.1053	1.1053	2.1920	2.1920	2.5840	2.5840		1.5402	3.2486	2.3999	2.1420	1.5550
C14	3.4567	3.4567	2.9491	2.9491	4.2185	4.2185	2.1509	2.1509	1.1082	1.1082	3.1803	3.1803	1.5402		1.9713	1.4459	3.5207	2.6204
H15	5.1276	5.1276	4.6765	4.6765	6.1140	6.1140	3.4872	3.4872	2.3393	2.3393	5.0445	5.0445	3.2486	1.9713		0.9735	5.3742	4.5643
O16	4.5122	4.5122	4.2924	4.2924	5.5399	5.5399	2.5933	2.5933	2.1042	2.1042	4.4648	4.4648	2.3999	1.4459	0.9735		4.5418	3.8338
H17	2.5343	2.5343	3.0932	3.0932	2.4773	2.4773	2.4508	2.4508	3.8658	3.8658	2.1569	2.1569	2.1420	3.5207	5.3742	4.5418		1.1063
C18	2.2082	2.2082	2.2115	2.2115	2.2008	2.2008	2.1862	2.1862	2.8929	2.8929	1.5514	1.5514	1.5550	2.6204	4.5643	3.8338	1.1063

picture of 1-Butanol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C12	H4	107.756	H1	C12	H6	107.852
H1	C12	C18	111.355	H2	C11	H3	107.756
H2	C11	H5	107.852	H2	C11	C18	111.355
H3	C11	H5	107.294	H3	C11	C18	111.632
H4	C12	H6	107.294	H4	C12	C18	111.632
H5	C11	C18	110.766	H6	C12	C18	110.766
H7	C13	H8	106.746	H7	C13	C14	107.654
H7	C13	C18	109.365	H8	C13	C14	107.654
H8	C13	C18	109.365	H9	C14	H10	108.106
H9	C14	C13	110.663	H9	C14	O16	110.248
H10	C14	C13	110.663	H10	C14	O16	110.248
C11	C18	C12	110.716	C11	C18	C13	112.572
C11	C18	H17	107.312	C12	C18	C13	112.572
C12	C18	H17	107.312	C13	C14	O16	106.928
C13	C18	H17	105.960	C14	C13	C18	115.684
C14	O16	H15	107.523

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	H	0.167
2	H	0.167
3	H	0.137
4	H	0.137
5	H	0.160
6	H	0.160
7	H	0.148
8	H	0.148
9	H	0.141
10	H	0.141
11	C	-0.546
12	C	-0.546
13	C	-0.230
14	C	-0.315
15	H	0.364
16	O	-0.448
17	H	0.124
18	C	0.092

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

	x	y	z	Total
	-0.053	-1.557	0.000	1.558
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.937	4.162	0.000
y	4.162	-42.919	0.000
z	0.000	0.000	-39.855

Traceless
	x	y	z
x	6.450	4.162	0.000
y	4.162	-5.523	0.000
z	0.000	0.000	-0.927

Polar
3z²-r²	-1.853
x²-y²	7.982
xy	4.162
xz	0.000
yz	0.000

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

	x	y	z
x	9.409	-0.639	0.000
y	-0.639	8.183	0.000
z	0.000	0.000	8.166

<r²> (average value of r²) Å²

<r²>	187.756
(<r²>)^1/2	13.702

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)

using model chemistry: B3LYP/CEP-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 (1-Butanol, 3-methyl-)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)