CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-272.878527
Energy at 298.15K	-272.891781
Nuclear repulsion energy	257.498505

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3837	3678	10.95
2	A'	3117	2988	62.04
3	A'	3113	2984	91.10
4	A'	3051	2925	32.66
5	A'	3044	2918	34.94
6	A'	3030	2905	10.94
7	A'	2995	2871	50.69
8	A'	1537	1473	0.85
9	A'	1520	1457	7.96
10	A'	1519	1456	16.31
11	A'	1495	1433	2.29
12	A'	1472	1411	2.24
13	A'	1426	1367	5.52
14	A'	1376	1319	0.82
15	A'	1347	1291	36.67
16	A'	1256	1204	33.64
17	A'	1210	1160	4.35
18	A'	1129	1082	0.18
19	A'	1086	1041	102.88
20	A'	1008	966	3.95
21	A'	969	928	10.06
22	A'	813	779	5.32
23	A'	553	531	1.37
24	A'	395	379	7.57
25	A'	320	307	5.27
26	A'	235	226	0.16
27	A'	189	181	1.88
28	A"	3115	2986	22.90
29	A"	3108	2979	4.19
30	A"	3092	2964	51.60
31	A"	3041	2915	58.96
32	A"	3024	2899	27.92
33	A"	1506	1444	1.85
34	A"	1496	1434	0.70
35	A"	1409	1351	11.86
36	A"	1371	1314	0.32
37	A"	1326	1271	0.16
38	A"	1255	1204	0.02
39	A"	1182	1133	5.09
40	A"	1012	970	0.69
41	A"	965	925	0.00
42	A"	926	888	0.85
43	A"	794	761	0.00
44	A"	361	346	0.84
45	A"	314	301	132.37
46	A"	213	204	0.55
47	A"	95	91	0.30
48	A"	53	51	9.58

Unscaled Zero Point Vibrational Energy (zpe) 36347.9 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 34843.1 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 B1B95/6-311G*

A	B	C
0.20222	0.06291	0.05640

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.167	-0.445	2.162
H2	1.167	-0.445	-2.162
H3	0.350	-1.734	-1.278
H4	0.350	-1.734	1.278
H5	2.105	-1.670	-1.308
H6	2.105	-1.670	1.308
H7	0.168	1.494	0.875
H8	0.168	1.494	-0.875
H9	-1.489	-0.350	-0.887
H10	-1.489	-0.350	0.887
C11	1.205	-1.054	-1.256
C12	1.205	-1.054	1.256
C13	0.073	0.844	0.000
C14	-1.329	0.277	0.000
H15	-3.119	1.041	0.000
O16	-2.221	1.378	0.000
H17	2.138	0.387	0.000
C18	1.205	-0.188	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		4.3248	3.7640	1.7643	3.7978	1.7639	2.5322	3.7396	4.0447	2.9480	3.4725	1.0926	2.7445	3.3803	5.0253	4.4133	2.5122	2.1779
H2	4.3248		1.7643	3.7640	1.7639	3.7978	3.7396	2.5322	2.9480	4.0447	1.0926	3.4725	2.7445	3.3803	5.0253	4.4133	2.5122	2.1779
H3	3.7640	1.7643		2.5562	1.7572	3.1263	3.8847	3.2581	2.3344	3.1594	1.0931	2.7597	2.8908	2.9151	4.6224	4.2343	3.0547	2.1807
H4	1.7643	3.7640	2.5562		3.1263	1.7572	3.2581	3.8847	3.1594	2.3344	2.7597	1.0931	2.8908	2.9151	4.6224	4.2343	3.0547	2.1807
H5	3.7978	1.7639	1.7572	3.1263		2.6157	4.3043	3.7346	3.8520	4.4132	1.0923	2.7864	3.4866	4.1588	6.0293	5.4514	2.4374	2.1717
H6	1.7639	3.7978	3.1263	1.7572	2.6157		3.7346	4.3043	4.4132	3.8520	2.7864	1.0923	3.4866	4.1588	6.0293	5.4514	2.4374	2.1717
H7	2.5322	3.7396	3.8847	3.2581	4.3043	3.7346		1.7509	3.0416	2.4793	3.4796	2.7766	1.0944	2.1181	3.4320	2.5470	2.4234	2.1610
H8	3.7396	2.5322	3.2581	3.8847	3.7346	4.3043	1.7509		2.4793	3.0416	2.7766	3.4796	1.0944	2.1181	3.4320	2.5470	2.4234	2.1610
H9	4.0447	2.9480	2.3344	3.1594	3.8520	4.4132	3.0416	2.4793		1.7731	2.8086	3.5132	2.1573	1.0981	2.3191	2.0760	3.8060	2.8406
H10	2.9480	4.0447	3.1594	2.3344	4.4132	3.8520	2.4793	3.0416	1.7731		3.5132	2.8086	2.1573	1.0981	2.3191	2.0760	3.8060	2.8406
C11	3.4725	1.0926	1.0931	2.7597	1.0923	2.7864	3.4796	2.7766	2.8086	3.5132		2.5121	2.5413	3.1255	4.9660	4.3850	2.1270	1.5254
C12	1.0926	3.4725	2.7597	1.0931	2.7864	1.0923	2.7766	3.4796	3.5132	2.8086	2.5121		2.5413	3.1255	4.9660	4.3850	2.1270	1.5254
C13	2.7445	2.7445	2.8908	2.8908	3.4866	3.4866	1.0944	1.0944	2.1573	2.1573	2.5413	2.5413		1.5125	3.1989	2.3560	2.1145	1.5312
C14	3.3803	3.3803	2.9151	2.9151	4.1588	4.1588	2.1181	2.1181	1.0981	1.0981	3.1255	3.1255	1.5125		1.9463	1.4170	3.4687	2.5761
H15	5.0253	5.0253	4.6224	4.6224	6.0293	6.0293	3.4320	3.4320	2.3191	2.3191	4.9660	4.9660	3.1989	1.9463		0.9597	5.2979	4.4952
O16	4.4133	4.4133	4.2343	4.2343	5.4514	5.4514	2.5470	2.5470	2.0760	2.0760	4.3850	4.3850	2.3560	1.4170	0.9597		4.4704	3.7669
H17	2.5122	2.5122	3.0547	3.0547	2.4374	2.4374	2.4234	2.4234	3.8060	3.8060	2.1270	2.1270	2.1145	3.4687	5.2979	4.4704		1.0962
C18	2.1779	2.1779	2.1807	2.1807	2.1717	2.1717	2.1610	2.1610	2.8406	2.8406	1.5254	1.5254	1.5312	2.5761	4.4952	3.7669	1.0962

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	107.645	H1	C12	H6	107.669
H1	C12	C18	111.519	H2	C11	H3	107.645
H2	C11	H5	107.669	H2	C11	C18	111.519
H3	C11	H5	107.039	H3	C11	C18	111.708
H4	C12	H6	107.039	H4	C12	C18	111.708
H5	C11	C18	111.039	H6	C12	C18	111.039
H7	C13	H8	106.253	H7	C13	C14	107.603
H7	C13	C18	109.660	H8	C13	C14	107.603
H8	C13	C18	109.660	H9	C14	H10	107.681
H9	C14	C13	110.451	H9	C14	O16	110.628
H10	C14	C13	110.451	H10	C14	O16	110.628
C11	C18	C12	110.853	C11	C18	C13	112.485
C11	C18	H17	107.316	C12	C18	C13	112.485
C12	C18	H17	107.316	C13	C14	O16	107.027
C13	C18	H17	105.990	C14	C13	C18	115.632
C14	O16	H15	108.416

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	H	0.221
2	H	0.221
3	H	0.210
4	H	0.210
5	H	0.221
6	H	0.221
7	H	0.228
8	H	0.228
9	H	0.195
10	H	0.195
11	C	-0.640
12	C	-0.640
13	C	-0.456
14	C	-0.189
15	H	0.388
16	O	-0.572
17	H	0.220
18	C	-0.260

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

	x	y	z	Total
	-0.446	-1.449	0.000	1.516
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.338	2.806	0.000
y	2.806	-44.117	0.000
z	0.000	0.000	-40.484

Traceless
	x	y	z
x	7.963	2.806	0.000
y	2.806	-6.706	0.000
z	0.000	0.000	-1.257

Polar
3z²-r²	-2.514
x²-y²	9.779
xy	2.806
xz	0.000
yz	0.000

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

	x	y	z
x	9.644	-0.697	0.000
y	-0.697	8.864	0.000
z	0.000	0.000	8.745

<r²> (average value of r²) Å²

<r²>	221.140
(<r²>)^1/2	14.871

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

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

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