CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-592.753388
Energy at 298.15K	-592.765948
Nuclear repulsion energy	294.959522

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3038	3021	63.89
2	A'	3030	3013	68.59
3	A'	3027	3011	9.53
4	A'	2976	2959	6.59
5	A'	2970	2953	22.14
6	A'	2951	2934	9.40
7	A'	2372	2359	48.67
8	A'	1541	1533	11.80
9	A'	1537	1528	7.21
10	A'	1514	1506	2.23
11	A'	1500	1491	6.47
12	A'	1429	1421	6.50
13	A'	1386	1378	1.27
14	A'	1312	1304	23.82
15	A'	1246	1239	15.50
16	A'	1186	1179	5.61
17	A'	1131	1125	5.04
18	A'	974	969	1.22
19	A'	941	935	1.27
20	A'	809	805	0.97
21	A'	734	730	1.90
22	A'	675	671	15.03
23	A'	497	494	0.73
24	A'	371	369	0.75
25	A'	240	239	1.66
26	A'	233	232	1.32
27	A'	178	177	2.13
28	A"	3093	3076	17.10
29	A"	3027	3011	24.57
30	A"	3025	3008	0.00
31	A"	3007	2990	10.35
32	A"	2966	2950	28.86
33	A"	1529	1520	1.34
34	A"	1517	1509	0.54
35	A"	1413	1405	6.51
36	A"	1364	1356	4.52
37	A"	1320	1313	0.14
38	A"	1206	1199	2.86
39	A"	1075	1069	0.30
40	A"	960	955	0.93
41	A"	953	948	0.70
42	A"	910	905	0.04
43	A"	765	761	4.15
44	A"	358	356	0.00
45	A"	237	236	0.01
46	A"	132	131	8.44
47	A"	93	93	6.60
48	A"	42	42	14.52

Unscaled Zero Point Vibrational Energy (zpe) 34392.0 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 34202.8 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 BLYP/3-21G

A	B	C
0.19172	0.03799	0.03552

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.568	0.709	0.000
H2	1.916	1.760	0.000
S3	-2.613	-0.318	0.000
H4	-2.961	-1.663	0.000
C5	-0.687	-0.609	0.000
C6	0.000	0.775	0.000
C7	2.125	0.026	1.284
C8	2.125	0.026	-1.284
H9	-0.447	-1.186	0.902
H10	-0.447	-1.186	-0.902
H11	-0.331	1.336	-0.891
H12	-0.331	1.336	0.891
H13	3.227	0.091	-1.305
H14	3.227	0.091	1.305
H15	1.848	-1.041	1.315
H16	1.848	-1.041	-1.315
H17	1.732	0.515	2.191
H18	1.732	0.515	-2.191

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1067	4.3047	5.1125	2.6119	1.5691	1.5579	1.5579	2.9092	2.9092	2.1892	2.1892	2.1991	2.1991	2.2076	2.2076	2.2060	2.2060
H2	1.1067		4.9825	5.9583	3.5196	2.1544	2.1678	2.1678	3.8824	3.8824	2.4540	2.4540	2.4909	2.4909	3.0954	3.0954	2.5268	2.5268
S3	4.3047	4.9825		1.3896	1.9477	2.8319	4.9209	4.9209	2.5019	2.5019	2.9559	2.9559	5.9971	5.9971	4.7063	4.7063	4.9367	4.9367
H4	5.1125	5.9583	1.3896		2.5064	3.8354	5.5111	5.5111	2.7136	2.7136	4.0876	4.0876	6.5624	6.5624	5.0240	5.0240	5.6187	5.6187
C5	2.6119	3.5196	1.9477	2.5064		1.5451	3.1561	3.1561	1.0973	1.0973	2.1696	2.1696	4.1842	4.1842	2.8881	2.8881	3.4521	3.4521
C6	1.5691	2.1544	2.8319	3.8354	1.5451		2.5936	2.5936	2.2039	2.2039	1.1044	1.1044	3.5468	3.5468	2.9056	2.9056	2.8051	2.8051
C7	1.5579	2.1678	4.9209	5.5111	3.1561	2.5936		2.5680	2.8686	3.5864	3.5332	2.8116	2.8139	1.1033	1.1031	2.8234	1.1035	3.5316
C8	1.5579	2.1678	4.9209	5.5111	3.1561	2.5936	2.5680		3.5864	2.8686	2.8116	3.5332	1.1033	2.8139	2.8234	1.1031	3.5316	1.1035
H9	2.9092	3.8824	2.5019	2.7136	1.0973	2.2039	2.8686	3.5864		1.8044	3.0972	2.5250	4.4713	3.9095	2.3358	3.1940	3.0499	4.1485
H10	2.9092	3.8824	2.5019	2.7136	1.0973	2.2039	3.5864	2.8686	1.8044		2.5250	3.0972	3.9095	4.4713	3.1940	2.3358	4.1485	3.0499
H11	2.1892	2.4540	2.9559	4.0876	2.1696	1.1044	3.5332	2.8116	3.0972	2.5250		1.7830	3.7916	4.3622	3.9077	3.2528	3.7990	2.5726
H12	2.1892	2.4540	2.9559	4.0876	2.1696	1.1044	2.8116	3.5332	2.5250	3.0972	1.7830		4.3622	3.7916	3.2528	3.9077	2.5726	3.7990
H13	2.1991	2.4909	5.9971	6.5624	4.1842	3.5468	2.8139	1.1033	4.4713	3.9095	3.7916	4.3622		2.6094	3.1697	1.7843	3.8257	1.7889
H14	2.1991	2.4909	5.9971	6.5624	4.1842	3.5468	1.1033	2.8139	3.9095	4.4713	4.3622	3.7916	2.6094		1.7843	3.1697	1.7889	3.8257
H15	2.2076	3.0954	4.7063	5.0240	2.8881	2.9056	1.1031	2.8234	2.3358	3.1940	3.9077	3.2528	3.1697	1.7843		2.6303	1.7902	3.8383
H16	2.2076	3.0954	4.7063	5.0240	2.8881	2.9056	2.8234	1.1031	3.1940	2.3358	3.2528	3.9077	1.7843	3.1697	2.6303		3.8383	1.7902
H17	2.2060	2.5268	4.9367	5.6187	3.4521	2.8051	1.1035	3.5316	3.0499	4.1485	3.7990	2.5726	3.8257	1.7889	1.7902	3.8383		4.3827
H18	2.2060	2.5268	4.9367	5.6187	3.4521	2.8051	3.5316	1.1035	4.1485	3.0499	2.5726	3.7990	1.7889	3.8257	3.8383	1.7902	4.3827

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	114.009	C1	C6	H11	108.693
C1	C6	H12	108.693	C1	C7	H14	110.287
C1	C7	H15	110.961	C1	C7	H17	110.814
C1	C8	H13	110.287	C1	C8	H16	110.961
C1	C8	H18	110.814	H2	C1	C6	105.954
H2	C1	C7	107.691	H2	C1	C8	107.691
S3	C5	C6	107.786	S3	C5	H9	107.167
S3	C5	H10	107.167	H4	S3	C5	95.910
C5	C6	H11	108.808	C5	C6	H12	108.808
C6	C1	C7	112.080	C6	C1	C8	112.080
C6	C5	H9	111.921	C6	C5	H10	111.921
C7	C1	C8	111.018	H9	C5	H10	110.603
H11	C6	H12	107.646	H13	C8	H16	107.931
H13	C8	H18	108.313	H14	C7	H15	107.931
H14	C7	H17	108.313	H15	C7	H17	108.439
H16	C8	H18	108.439

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.208
2	H	0.181
3	S	-0.014
4	H	0.064
5	C	-0.552
6	C	-0.323
7	C	-0.504
8	C	-0.504
9	H	0.216
10	H	0.216
11	H	0.191
12	H	0.191
13	H	0.176
14	H	0.176
15	H	0.173
16	H	0.173
17	H	0.175
18	H	0.175

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

	x	y	z	Total
	1.893	-1.003	0.000	2.142
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.331	3.496	0.000
y	3.496	-45.124	0.000
z	0.000	0.000	-49.083

Traceless
	x	y	z
x	-5.227	3.496	0.000
y	3.496	5.583	0.000
z	0.000	0.000	-0.355

Polar
3z²-r²	-0.710
x²-y²	-7.207
xy	3.496
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	323.116
(<r²>)^1/2	17.975

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

using model chemistry: BLYP/3-21G

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: BLYP/3-21G

States and conformations

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