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	hartrees
Energy at 0K	-515.796484
Energy at 298.15K	-515.805039
Nuclear repulsion energy	168.845862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	2991	11.36
2	A'	3257	2957	35.63
3	A'	3196	2902	31.86
4	A'	3188	2895	37.94
5	A'	3181	2888	40.12
6	A'	1600	1453	1.72
7	A'	1593	1447	1.29
8	A'	1580	1435	9.11
9	A'	1520	1380	1.72
10	A'	1460	1326	4.70
11	A'	1406	1277	39.72
12	A'	1172	1064	2.38
13	A'	1062	964	1.55
14	A'	1039	944	4.82
15	A'	783	711	2.52
16	A'	727	660	2.40
17	A'	370	336	0.92
18	A'	212	193	0.65
19	A"	3279	2978	14.84
20	A"	3270	2969	54.48
21	A"	3240	2942	6.85
22	A"	1589	1443	7.17
23	A"	1568	1424	6.77
24	A"	1363	1238	0.04
25	A"	1124	1021	0.09
26	A"	1038	943	2.09
27	A"	844	766	2.31
28	A"	265	240	0.16
29	A"	181	165	0.50
30	A"	83	76	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	1.712	-1.348	0.000
H2	1.841	-2.433	0.000
H3	2.211	-0.947	0.884
H4	2.211	-0.947	-0.884
C5	0.230	-0.998	0.000
H6	-0.260	-1.413	-0.883
H7	-0.260	-1.413	0.883
S8	0.000	0.811	0.000
C9	-1.811	0.904	0.000
H10	-2.227	0.435	-0.892
H11	-2.227	0.435	0.892
H12	-2.078	1.960	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0922	1.0916	1.0916	1.5235	2.1620	2.1620	2.7562	4.1817	4.4151	4.4151	5.0313
H2	1.0922		1.7682	1.7682	2.1575	2.4970	2.4970	3.7302	4.9469	5.0564	5.0564	5.8871
H3	1.0916	1.7682		1.7683	2.1704	3.0736	2.5145	2.9602	4.5150	4.9759	4.6481	5.2565
H4	1.0916	1.7682	1.7683		2.1704	2.5145	3.0736	2.9602	4.5150	4.6481	4.9759	5.2565
C5	1.5235	2.1575	2.1704	2.1704		1.0917	1.0917	1.8240	2.7898	2.9806	2.9806	3.7520
H6	2.1620	2.4970	3.0736	2.5145	1.0917		1.7666	2.4071	2.9247	2.6987	3.2302	3.9323
H7	2.1620	2.4970	2.5145	3.0736	1.0917	1.7666		2.4071	2.9247	3.2302	2.6987	3.9323
S8	2.7562	3.7302	2.9602	2.9602	1.8240	2.4071	2.4071		1.8131	2.4280	2.4280	2.3745
C9	4.1817	4.9469	4.5150	4.5150	2.7898	2.9247	2.9247	1.8131		1.0903	1.0903	1.0893
H10	4.4151	5.0564	4.9759	4.6481	2.9806	2.6987	3.2302	2.4280	1.0903		1.7839	1.7731
H11	4.4151	5.0564	4.6481	4.9759	2.9806	3.2302	2.6987	2.4280	1.0903	1.7839		1.7731
H12	5.0313	5.8871	5.2565	5.2565	3.7520	3.9323	3.9323	2.3745	1.0893	1.7731	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.438	C1	C5	H7	110.438
C1	C5	S8	110.522	H2	C1	H3	108.136
H2	C1	H4	108.136	H2	C1	C5	110.049
H3	C1	H4	108.188	H3	C1	C5	111.112
H4	C1	C5	111.112	C5	S8	C9	100.173
H6	C5	H7	108.023	H6	C5	S8	108.676
H7	C5	S8	108.676	S8	C9	H10	111.035
S8	C9	H11	111.035	S8	C9	H12	107.137
H10	C9	H11	109.793	H10	C9	H12	108.879
H11	C9	H12	108.879

All results from a given calculation for CH₃SCH₂CH₃ (Ethane, (methylthio)-)

using model chemistry: HF/cc-pVDZ

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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Number	Element	Mulliken	CHELPG
1	C	-0.035	-0.122
2	H	0.038	0.019
3	H	0.046	0.056
4	H	0.046	0.056
5	C	-0.172	0.088
6	H	0.057	0.043
7	H	0.057	0.043
8	S	-0.091	-0.306
9	C	-0.137	-0.070
10	H	0.061	0.043
11	H	0.061	0.043
12	H	0.069	0.107

	x	y	z	Total
	-1.029	-1.330	0.000	1.682
CHELPG
AIM
ESP

	x	y	z
x	8.478	-1.264	0.000
y	-1.264	7.905	0.000
z	0.000	0.000	5.633

<r²>	139.111
(<r²>)^1/2	11.795

All results from a given calculation for CH3SCH2CH3 (Ethane, (methylthio)-)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for CH₃SCH₂CH₃ (Ethane, (methylthio)-)