CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-595.717200
Energy at 298.15K	-595.729813
Nuclear repulsion energy	294.368717

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3034	3011	93.28
2	A'	3033	3010	69.28
3	A'	3019	2996	18.84
4	A'	2965	2943	2.18
5	A'	2960	2937	40.82
6	A'	2927	2905	20.41
7	A'	2412	2394	66.05
8	A'	1518	1507	11.12
9	A'	1514	1502	6.14
10	A'	1503	1491	0.52
11	A'	1490	1479	6.99
12	A'	1426	1415	4.92
13	A'	1385	1374	1.38
14	A'	1314	1304	27.60
15	A'	1252	1243	16.76
16	A'	1188	1179	4.92
17	A'	1134	1125	4.73
18	A'	989	982	0.87
19	A'	948	940	1.46
20	A'	810	804	1.11
21	A'	739	733	1.97
22	A'	674	669	14.10
23	A'	503	499	0.62
24	A'	375	372	0.85
25	A'	241	239	1.17
26	A'	233	231	2.09
27	A'	172	170	2.10
28	A"	3084	3061	24.06
29	A"	3031	3008	24.48
30	A"	3024	3001	7.74
31	A"	2998	2975	16.97
32	A"	2958	2935	37.97
33	A"	1505	1494	1.31
34	A"	1496	1485	0.58
35	A"	1409	1398	4.77
36	A"	1358	1347	5.59
37	A"	1308	1298	0.07
38	A"	1201	1192	2.60
39	A"	1073	1065	0.04
40	A"	962	955	0.56
41	A"	954	947	0.96
42	A"	919	912	0.05
43	A"	772	766	3.59
44	A"	362	359	0.01
45	A"	229	228	0.04
46	A"	154	153	18.64
47	A"	99	98	3.62
48	A"	55	55	7.24

Unscaled Zero Point Vibrational Energy (zpe) 34353.6 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 34092.5 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 BLYP/6-31G

A	B	C
0.19242	0.03764	0.03517

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.567	0.704	0.000
H2	1.901	1.762	0.000
S3	-2.623	-0.325	0.000
H4	-2.981	-1.673	0.000
C5	-0.699	-0.611	0.000
C6	0.000	0.763	0.000
C7	2.140	0.040	1.284
C8	2.140	0.040	-1.284
H9	-0.458	-1.197	0.899
H10	-0.458	-1.197	-0.899
H11	-0.330	1.333	-0.888
H12	-0.330	1.333	0.888
H13	3.240	0.128	-1.310
H14	3.240	0.128	1.310
H15	1.893	-1.036	1.331
H16	1.893	-1.036	-1.331
H17	1.740	0.520	2.195
H18	1.740	0.520	-2.195

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1091	4.3155	5.1325	2.6202	1.5686	1.5545	1.5545	2.9197	2.9197	2.1879	2.1879	2.2014	2.2014	2.2144	2.2144	2.2093	2.2093
H2	1.1091		4.9827	5.9697	3.5199	2.1475	2.1608	2.1608	3.8895	3.8895	2.4396	2.4396	2.4858	2.4858	3.0978	3.0978	2.5270	2.5270
S3	4.3155	4.9827		1.3945	1.9458	2.8403	4.9467	4.9467	2.5009	2.5009	2.9661	2.9661	6.0251	6.0251	4.7622	4.7622	4.9567	4.9567
H4	5.1325	5.9697	1.3945		2.5176	3.8501	5.5506	5.5506	2.7202	2.7202	4.1055	4.1055	6.6080	6.6080	5.0933	5.0933	5.6493	5.6493
C5	2.6202	3.5199	1.9458	2.5176		1.5416	3.1827	3.1827	1.0993	1.0993	2.1691	2.1691	4.2162	4.2162	2.9447	2.9447	3.4702	3.4702
C6	1.5686	2.1475	2.8403	3.8501	1.5416		2.5979	2.5979	2.2043	2.2043	1.1059	1.1059	3.5522	3.5522	2.9311	2.9311	2.8112	2.8112
C7	1.5545	2.1608	4.9467	5.5506	3.1827	2.5979		2.5679	2.9032	3.6116	3.5343	2.8162	2.8194	1.1041	1.1047	2.8380	1.1044	3.5344
C8	1.5545	2.1608	4.9467	5.5506	3.1827	2.5979	2.5679		3.6116	2.9032	2.8162	3.5343	1.1041	2.8194	2.8380	1.1047	3.5344	1.1044
H9	2.9197	3.8895	2.5009	2.7202	1.0993	2.2043	2.9032	3.6116		1.7971	3.1001	2.5336	4.5069	3.9499	2.3967	3.2445	3.0755	4.1650
H10	2.9197	3.8895	2.5009	2.7202	1.0993	2.2043	3.6116	2.9032	1.7971		2.5336	3.1001	3.9499	4.5069	3.2445	2.3967	4.1650	3.0755
H11	2.1879	2.4396	2.9661	4.1055	2.1691	1.1059	3.5343	2.8162	3.1001	2.5336		1.7759	3.7920	4.3628	3.9346	3.2794	3.8015	2.5799
H12	2.1879	2.4396	2.9661	4.1055	2.1691	1.1059	2.8162	3.5343	2.5336	3.1001	1.7759		4.3628	3.7920	3.2794	3.9346	2.5799	3.8015
H13	2.2014	2.4858	6.0251	6.6080	4.2162	3.5522	2.8194	1.1041	4.5069	3.9499	3.7920	4.3628		2.6209	3.1847	1.7796	3.8329	1.7850
H14	2.2014	2.4858	6.0251	6.6080	4.2162	3.5522	1.1041	2.8194	3.9499	4.5069	4.3628	3.7920	2.6209		1.7796	3.1847	1.7850	3.8329
H15	2.2144	3.0978	4.7622	5.0933	2.9447	2.9311	1.1047	2.8380	2.3967	3.2445	3.9346	3.2794	3.1847	1.7796		2.6614	1.7860	3.8565
H16	2.2144	3.0978	4.7622	5.0933	2.9447	2.9311	2.8380	1.1047	3.2445	2.3967	3.2794	3.9346	1.7796	3.1847	2.6614		3.8565	1.7860
H17	2.2093	2.5270	4.9567	5.6493	3.4702	2.8112	1.1044	3.5344	3.0755	4.1650	3.8015	2.5799	3.8329	1.7850	1.7860	3.8565		4.3897
H18	2.2093	2.5270	4.9567	5.6493	3.4702	2.8112	3.5344	1.1044	4.1650	3.0755	2.5799	3.8015	1.7850	3.8329	3.8565	1.7860	4.3897

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	114.797	C1	C6	H11	108.544
C1	C6	H12	108.544	C1	C7	H14	110.655
C1	C7	H15	111.641	C1	C7	H17	111.255
C1	C8	H13	110.655	C1	C8	H16	111.641
C1	C8	H18	111.255	H2	C1	C6	105.347
H2	C1	C7	107.248	H2	C1	C8	107.248
S3	C5	C6	108.512	S3	C5	H9	107.132
S3	C5	H10	107.132	H4	S3	C5	96.430
C5	C6	H11	108.923	C5	C6	H12	108.923
C6	C1	C7	112.575	C6	C1	C8	112.575
C6	C5	H9	112.081	C6	C5	H10	112.081
C7	C1	C8	111.369	H9	C5	H10	109.651
H11	C6	H12	106.819	H13	C8	H16	107.360
H13	C8	H18	107.857	H14	C7	H15	107.360
H14	C7	H17	107.857	H15	C7	H17	107.897
H16	C8	H18	107.897

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.051
2	H	0.107
3	S	-0.016
4	H	0.037
5	C	-0.421
6	C	-0.195
7	C	-0.367
8	C	-0.367
9	H	0.158
10	H	0.158
11	H	0.126
12	H	0.126
13	H	0.118
14	H	0.118
15	H	0.117
16	H	0.117
17	H	0.118
18	H	0.118

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

	x	y	z	Total
	1.934	-1.016	0.000	2.185
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.514	3.586	0.000
y	3.586	-45.055	0.000
z	0.000	0.000	-49.183

Traceless
	x	y	z
x	-5.394	3.586	0.000
y	3.586	5.794	0.000
z	0.000	0.000	-0.399

Polar
3z²-r²	-0.798
x²-y²	-7.459
xy	3.586
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>	325.689
(<r²>)^1/2	18.047

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

using model chemistry: BLYP/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: BLYP/6-31G

States and conformations

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