CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-595.970360
Energy at 298.15K	-595.983175
Nuclear repulsion energy	299.841676

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	2989	61.45
2	A'	3109	2987	68.09
3	A'	3077	2957	25.13
4	A'	3041	2922	1.83
5	A'	3036	2917	36.35
6	A'	3016	2897	13.68
7	A'	2674	2569	19.90
8	A'	1526	1466	7.82
9	A'	1523	1463	5.15
10	A'	1509	1450	0.67
11	A'	1501	1442	7.03
12	A'	1438	1382	4.93
13	A'	1399	1344	0.51
14	A'	1352	1299	24.82
15	A'	1275	1225	14.84
16	A'	1210	1162	2.45
17	A'	1146	1101	3.45
18	A'	1020	980	0.61
19	A'	983	945	1.96
20	A'	868	834	0.79
21	A'	776	745	0.95
22	A'	748	718	7.47
23	A'	523	503	0.76
24	A'	381	366	0.55
25	A'	252	242	0.98
26	A'	244	235	0.61
27	A'	182	175	1.75
28	A"	3134	3011	18.51
29	A"	3109	2987	17.84
30	A"	3102	2981	8.87
31	A"	3073	2953	14.59
32	A"	3035	2916	29.99
33	A"	1513	1454	0.56
34	A"	1500	1442	0.62
35	A"	1418	1362	6.44
36	A"	1379	1325	2.54
37	A"	1325	1273	0.08
38	A"	1221	1173	2.37
39	A"	1103	1059	0.05
40	A"	979	941	0.25
41	A"	962	924	0.70
42	A"	928	892	0.19
43	A"	774	743	2.61
44	A"	369	354	0.01
45	A"	240	230	0.09
46	A"	166	160	14.54
47	A"	99	95	1.70
48	A"	51	49	8.47

Unscaled Zero Point Vibrational Energy (zpe) 35198.3 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 33818.5 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 B3LYP/6-31G**

A	B	C
0.19692	0.03937	0.03673

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.544	0.668	0.000
H2	1.897	1.709	0.000
S3	-2.556	-0.280	0.000
H4	-2.941	-1.573	0.000
C5	-0.732	-0.588	0.000
C6	0.000	0.758	0.000
C7	2.098	0.001	1.268
C8	2.098	0.001	-1.268
H9	-0.478	-1.173	0.887
H10	-0.478	-1.173	-0.887
H11	-0.319	1.332	-0.879
H12	-0.319	1.332	0.879
H13	3.191	0.069	-1.297
H14	3.191	0.069	1.297
H15	1.838	-1.062	1.316
H16	1.838	-1.062	-1.316
H17	1.711	0.481	2.174
H18	1.711	0.481	-2.174

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0993	4.2084	5.0138	2.5994	1.5467	1.5365	1.5365	2.8751	2.8751	2.1644	2.1644	2.1803	2.1803	2.1934	2.1934	2.1885	2.1885
H2	1.0993		4.8773	5.8463	3.4909	2.1221	2.1368	2.1368	3.8387	3.8387	2.4135	2.4135	2.4591	2.4591	3.0682	3.0682	2.5040	2.5040
S3	4.2084	4.8773		1.3488	1.8500	2.7589	4.8325	4.8325	2.4291	2.4291	2.8945	2.8945	5.9021	5.9021	4.6532	4.6532	4.8491	4.8491
H4	5.0138	5.8463	1.3488		2.4190	3.7528	5.4300	5.4300	2.6480	2.6480	4.0111	4.0111	6.4792	6.4792	4.9833	4.9833	5.5304	5.5304
C5	2.5994	3.4909	1.8500	2.4190		1.5320	3.1570	3.1570	1.0926	1.0926	2.1517	2.1517	4.1835	4.1835	2.9260	2.9260	3.4403	3.4403
C6	1.5467	2.1221	2.7589	3.7528	1.5320		2.5662	2.5662	2.1782	2.1782	1.0973	1.0973	3.5129	3.5129	2.9023	2.9023	2.7805	2.7805
C7	1.5365	2.1368	4.8325	5.4300	3.1570	2.5662		2.5368	2.8573	3.5589	3.4967	2.7868	2.7889	1.0951	1.0958	2.8065	1.0955	3.4973
C8	1.5365	2.1368	4.8325	5.4300	3.1570	2.5662	2.5368		3.5589	2.8573	2.7868	3.4967	1.0951	2.7889	2.8065	1.0958	3.4973	1.0955
H9	2.8751	3.8387	2.4291	2.6480	1.0926	2.1782	2.8573	3.5589		1.7745	3.0693	2.5101	4.4471	3.8955	2.3585	3.1988	3.0304	4.1109
H10	2.8751	3.8387	2.4291	2.6480	1.0926	2.1782	3.5589	2.8573	1.7745		2.5101	3.0693	3.8955	4.4471	3.1988	2.3585	4.1109	3.0304
H11	2.1644	2.4135	2.8945	4.0111	2.1517	1.0973	3.4967	2.7868	3.0693	2.5101		1.7583	3.7539	4.3187	3.8991	3.2521	3.7640	2.5538
H12	2.1644	2.4135	2.8945	4.0111	2.1517	1.0973	2.7868	3.4967	2.5101	3.0693	1.7583		4.3187	3.7539	3.2521	3.8991	2.5538	3.7640
H13	2.1803	2.4591	5.9021	6.4792	4.1835	3.5129	2.7889	1.0951	4.4471	3.8955	3.7539	4.3187		2.5932	3.1517	1.7633	3.7956	1.7695
H14	2.1803	2.4591	5.9021	6.4792	4.1835	3.5129	1.0951	2.7889	3.8955	4.4471	4.3187	3.7539	2.5932		1.7633	3.1517	1.7695	3.7956
H15	2.1934	3.0682	4.6532	4.9833	2.9260	2.9023	1.0958	2.8065	2.3585	3.1988	3.8991	3.2521	3.1517	1.7633		2.6315	1.7701	3.8178
H16	2.1934	3.0682	4.6532	4.9833	2.9260	2.9023	2.8065	1.0958	3.1988	2.3585	3.2521	3.8991	1.7633	3.1517	2.6315		3.8178	1.7701
H17	2.1885	2.5040	4.8491	5.5304	3.4403	2.7805	1.0955	3.4973	3.0304	4.1109	3.7640	2.5538	3.7956	1.7695	1.7701	3.8178		4.3482
H18	2.1885	2.5040	4.8491	5.5304	3.4403	2.7805	3.4973	1.0955	4.1109	3.0304	2.5538	3.7640	1.7695	3.7956	3.8178	1.7701	4.3482

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C5	115.194	C1	C6	H11	108.695
C1	C6	H12	108.695	C1	C7	H14	110.772
C1	C7	H15	111.778	C1	C7	H17	111.408
C1	C8	H13	110.772	C1	C8	H16	111.778
C1	C8	H18	111.408	H2	C1	C6	105.390
H2	C1	C7	107.161	H2	C1	C8	107.161
S3	C5	C6	108.967	S3	C5	H9	108.522
S3	C5	H10	108.522	H4	S3	C5	97.017
C5	C6	H11	108.713	C5	C6	H12	108.713
C6	C1	C7	112.675	C6	C1	C8	112.675
C6	C5	H9	111.078	C6	C5	H10	111.078
C7	C1	C8	111.289	H9	C5	H10	108.603
H11	C6	H12	106.485	H13	C8	H16	107.181
H13	C8	H18	107.749	H14	C7	H15	107.181
H14	C7	H17	107.749	H15	C7	H17	107.751
H16	C8	H18	107.751

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.059
2	H	0.092
3	S	-0.054
4	H	0.053
5	C	-0.327
6	C	-0.179
7	C	-0.311
8	C	-0.311
9	H	0.136
10	H	0.136
11	H	0.108
12	H	0.108
13	H	0.102
14	H	0.102
15	H	0.100
16	H	0.100
17	H	0.102
18	H	0.102

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

	x	y	z	Total
	1.640	-0.887	0.000	1.865
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.012	3.289	0.000
y	3.289	-44.834	0.000
z	0.000	0.000	-48.809

Traceless
	x	y	z
x	-4.190	3.289	0.000
y	3.289	5.077	0.000
z	0.000	0.000	-0.886

Polar
3z²-r²	-1.773
x²-y²	-6.178
xy	3.289
xz	0.000
yz	0.000

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

	x	y	z
x	12.787	0.606	0.000
y	0.606	9.365	0.000
z	0.000	0.000	9.176

<r²> (average value of r²) Å²

<r²>	313.490
(<r²>)^1/2	17.706

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)

using model chemistry: B3LYP/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 C5H12S (1-Butanethiol, 3-methyl-)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)