CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-271.214735
Energy at 298.15K	-271.228513
Nuclear repulsion energy	256.996862

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4191	3795	48.92
2	A'	3231	2926	110.88
3	A'	3229	2923	71.15
4	A'	3176	2876	20.52
5	A'	3165	2866	49.80
6	A'	3147	2850	12.30
7	A'	3142	2845	39.64
8	A'	1657	1500	2.64
9	A'	1629	1475	4.39
10	A'	1629	1475	7.10
11	A'	1616	1464	1.53
12	A'	1596	1445	5.56
13	A'	1549	1403	2.10
14	A'	1493	1352	2.65
15	A'	1464	1326	28.33
16	A'	1348	1221	58.44
17	A'	1302	1179	1.89
18	A'	1212	1097	0.34
19	A'	1176	1065	105.08
20	A'	1070	969	1.85
21	A'	1017	921	9.52
22	A'	840	761	4.63
23	A'	595	539	1.56
24	A'	433	392	6.00
25	A'	348	315	5.00
26	A'	274	248	0.03
27	A'	226	204	1.91
28	A"	3226	2921	49.24
29	A"	3222	2918	1.80
30	A"	3212	2909	52.50
31	A"	3169	2870	66.95
32	A"	3157	2859	9.19
33	A"	1617	1465	0.57
34	A"	1605	1453	0.41
35	A"	1532	1387	5.45
36	A"	1486	1346	1.57
37	A"	1432	1297	0.02
38	A"	1355	1227	0.56
39	A"	1276	1155	6.74
40	A"	1076	974	0.25
41	A"	1034	936	0.00
42	A"	997	903	0.41
43	A"	847	767	0.02
44	A"	393	356	0.09
45	A"	289	262	115.23
46	A"	255	231	3.45
47	A"	115	104	0.03
48	A"	76	68	10.12

Unscaled Zero Point Vibrational Energy (zpe) 38563.4 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 34919.2 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 HF/6-31G(2df,p)

A	B	C
0.20196	0.06210	0.05560

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.239	-0.356	2.161
H2	1.239	-0.356	-2.161
H3	0.501	-1.700	-1.305
H4	0.501	-1.700	1.305
H5	2.241	-1.507	-1.293
H6	2.241	-1.507	1.293
H7	0.052	1.492	0.871
H8	0.052	1.492	-0.871
H9	-1.493	-0.448	-0.878
H10	-1.493	-0.448	0.878
C11	1.300	-0.964	-1.263
C12	1.300	-0.964	1.263
C13	0.000	0.843	0.000
C14	-1.371	0.184	0.000
H15	-3.191	0.834	0.000
O16	-2.330	1.208	0.000
H17	2.089	0.549	0.000
C18	1.215	-0.100	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		4.3228	3.7900	1.7564	3.7759	1.7557	2.5480	3.7443	4.0880	3.0198	3.4787	1.0865	2.7651	3.4318	5.0712	4.4559	2.4925	2.1766
H2	4.3228		1.7564	3.7900	1.7557	3.7759	3.7443	2.5480	3.0198	4.0880	1.0865	3.4787	2.7651	3.4318	5.0712	4.4559	2.4925	2.1766
H3	3.7900	1.7564		2.6093	1.7501	3.1318	3.8893	3.2531	2.3928	3.2106	1.0866	2.7880	2.9022	2.9593	4.6648	4.2632	3.0463	2.1842
H4	1.7564	3.7900	2.6093		3.1318	1.7501	3.2531	3.8893	3.2106	2.3928	2.7880	1.0866	2.9022	2.9593	4.6648	4.2632	3.0463	2.1842
H5	3.7759	1.7557	1.7501	3.1318		2.5851	4.2972	3.7369	3.9028	4.4466	1.0864	2.7769	3.4950	4.1923	6.0546	5.4709	2.4329	2.1685
H6	1.7557	3.7759	3.1318	1.7501	2.5851		3.7369	4.2972	4.4466	3.9028	2.7769	1.0864	3.4950	4.1923	6.0546	5.4709	2.4329	2.1685
H7	2.5480	3.7443	3.8893	3.2531	4.2972	3.7369		1.7414	3.0353	2.4808	3.4853	2.7834	1.0873	2.1206	3.4219	2.5516	2.4079	2.1556
H8	3.7443	2.5480	3.2531	3.8893	3.7369	4.2972	1.7414		2.4808	3.0353	2.7834	3.4853	1.0873	2.1206	3.4219	2.5516	2.4079	2.1556
H9	4.0880	3.0198	2.3928	3.2106	3.9028	4.4466	3.0353	2.4808		1.7564	2.8660	3.5569	2.1608	1.0889	2.3025	2.0534	3.8204	2.8676
H10	3.0198	4.0880	3.2106	2.3928	4.4466	3.9028	2.4808	3.0353	1.7564		3.5569	2.8660	2.1608	1.0889	2.3025	2.0534	3.8204	2.8676
C11	3.4787	1.0865	1.0866	2.7880	1.0864	2.7769	3.4853	2.7834	2.8660	3.5569		2.5264	2.5600	3.1700	5.0001	4.4147	2.1231	1.5329
C12	1.0865	3.4787	2.7880	1.0866	2.7769	1.0864	2.7834	3.4853	3.5569	2.8660	2.5264		2.5600	3.1700	5.0001	4.4147	2.1231	1.5329
C13	2.7651	2.7651	2.9022	2.9022	3.4950	3.4950	1.0873	1.0873	2.1608	2.1608	2.5600	2.5600		1.5217	3.1912	2.3579	2.1097	1.5381
C14	3.4318	3.4318	2.9593	2.9593	4.1923	4.1923	2.1206	2.1206	1.0889	1.0889	3.1700	3.1700	1.5217		1.9327	1.4029	3.4795	2.6014
H15	5.0712	5.0712	4.6648	4.6648	6.0546	6.0546	3.4219	3.4219	2.3025	2.3025	5.0001	5.0001	3.1912	1.9327		0.9393	5.2879	4.5038
O16	4.4559	4.4559	4.2632	4.2632	5.4709	5.4709	2.5516	2.5516	2.0534	2.0534	4.4147	4.4147	2.3579	1.4029	0.9393		4.4675	3.7780
H17	2.4925	2.4925	3.0463	3.0463	2.4329	2.4329	2.4079	2.4079	3.8204	3.8204	2.1231	2.1231	2.1097	3.4795	5.2879	4.4675		1.0888
C18	2.1766	2.1766	2.1842	2.1842	2.1685	2.1685	2.1556	2.1556	2.8676	2.8676	1.5329	1.5329	1.5381	2.6014	4.5038	3.7780	1.0888

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	107.848	H1	C12	H6	107.796
H1	C12	C18	111.251	H2	C11	H3	107.848
H2	C11	H5	107.796	H2	C11	C18	111.251
H3	C11	H5	107.297	H3	C11	C18	111.854
H4	C12	H6	107.297	H4	C12	C18	111.854
H5	C11	C18	110.608	H6	C12	C18	110.608
H7	C13	H8	106.421	H7	C13	C14	107.573
H7	C13	C18	109.175	H8	C13	C14	107.573
H8	C13	C18	109.175	H9	C14	H10	107.511
H9	C14	C13	110.631	H9	C14	O16	110.351
H10	C14	C13	110.631	H10	C14	O16	110.351
C11	C18	C12	110.986	C11	C18	C13	112.943
C11	C18	H17	106.935	C12	C18	C13	112.943
C12	C18	H17	106.935	C13	C14	O16	107.388
C13	C18	H17	105.577	C14	C13	C18	116.464
C14	O16	H15	109.621

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	H	0.133
2	H	0.133
3	H	0.127
4	H	0.127
5	H	0.132
6	H	0.132
7	H	0.131
8	H	0.131
9	H	0.105
10	H	0.105
11	C	-0.414
12	C	-0.414
13	C	-0.237
14	C	0.015
15	H	0.325
16	O	-0.572
17	H	0.114
18	C	-0.073

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

	x	y	z	Total
	-0.223	-1.422	0.000	1.439
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.222	3.481	0.000
y	3.481	-43.102	0.000
z	0.000	0.000	-40.226

Traceless
	x	y	z
x	6.442	3.481	0.000
y	3.481	-5.378	0.000
z	0.000	0.000	-1.064

Polar
3z²-r²	-2.127
x²-y²	7.880
xy	3.481
xz	0.000
yz	0.000

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

	x	y	z
x	8.986	-0.568	0.000
y	-0.568	8.030	0.000
z	0.000	0.000	8.126

<r²> (average value of r²) Å²

<r²>	223.230
(<r²>)^1/2	14.941

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

using model chemistry: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

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