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	hartrees
Energy at 0K	-515.784523
Energy at 298.15K	-515.793111
Nuclear repulsion energy	169.330858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	2976	13.49
2	A'	3252	2940	41.53
3	A'	3199	2893	32.98
4	A'	3194	2888	39.30
5	A'	3185	2880	40.05
6	A'	1624	1469	1.81
7	A'	1616	1461	1.37
8	A'	1607	1453	11.31
9	A'	1545	1397	2.60
10	A'	1499	1355	5.26
11	A'	1434	1296	36.55
12	A'	1183	1070	3.63
13	A'	1064	962	0.40
14	A'	1059	957	5.86
15	A'	797	720	2.09
16	A'	740	669	1.78
17	A'	374	338	1.28
18	A'	215	195	0.61
19	A"	3274	2960	11.10
20	A"	3266	2953	56.91
21	A"	3239	2928	3.00
22	A"	1616	1461	8.00
23	A"	1594	1441	8.28
24	A"	1376	1244	0.04
25	A"	1146	1036	0.06
26	A"	1064	962	1.28
27	A"	851	770	2.13
28	A"	259	234	0.17
29	A"	188	170	0.37
30	A"	87	79	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.710	-1.348	0.000
H2	1.835	-2.426	0.000
H3	2.208	-0.951	0.879
H4	2.208	-0.951	-0.879
C5	0.226	-0.995	0.000
H6	-0.258	-1.409	-0.878
H7	-0.258	-1.409	0.878
S8	0.000	0.808	0.000
C9	-1.806	0.905	0.000
H10	-2.222	0.440	-0.885
H11	-2.222	0.440	0.885
H12	-2.074	1.954	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0856	1.0848	1.0848	1.5254	2.1561	2.1561	2.7521	4.1764	4.4097	4.4097	5.0226
H2	1.0856		1.7570	1.7570	2.1531	2.4870	2.4870	3.7186	4.9351	5.0455	5.0455	5.8709
H3	1.0848	1.7570		1.7577	2.1677	3.0617	2.5077	2.9566	4.5087	4.9670	4.6431	5.2487
H4	1.0848	1.7570	1.7577		2.1677	2.5077	3.0617	2.9566	4.5087	4.6431	4.9670	5.2487
C5	1.5254	2.1531	2.1677	2.1677		1.0847	1.0847	1.8170	2.7823	2.9728	2.9728	3.7401
H6	2.1561	2.4870	3.0617	2.5077	1.0847		1.7553	2.3983	2.9192	2.6973	3.2224	3.9214
H7	2.1561	2.4870	2.5077	3.0617	1.0847	1.7553		2.3983	2.9192	3.2224	2.6973	3.9214
S8	2.7521	3.7186	2.9566	2.9566	1.8170	2.3983	2.3983		1.8086	2.4203	2.4203	2.3698
C9	4.1764	4.9351	4.5087	4.5087	2.7823	2.9192	2.9192	1.8086		1.0834	1.0834	1.0824
H10	4.4097	5.0455	4.9670	4.6431	2.9728	2.6973	3.2224	2.4203	1.0834		1.7707	1.7602
H11	4.4097	5.0455	4.6431	4.9670	2.9728	3.2224	2.6973	2.4203	1.0834	1.7707		1.7602
H12	5.0226	5.8709	5.2487	5.2487	3.7401	3.9214	3.9214	2.3698	1.0824	1.7602	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.250	C1	C5	H7	110.250
C1	C5	S8	110.551	H2	C1	H3	108.100
H2	C1	H4	108.100	H2	C1	C5	109.963
H3	C1	H4	108.218	H3	C1	C5	111.175
H4	C1	C5	111.175	C5	S8	C9	100.241
H6	C5	H7	108.022	H6	C5	S8	108.853
H7	C5	S8	108.853	S8	C9	H10	111.131
S8	C9	H11	111.131	S8	C9	H12	107.434
H10	C9	H11	109.612	H10	C9	H12	108.724
H11	C9	H12	108.724

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

using model chemistry: HF/6-31+G**

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	ESP
1	C	-0.504	-0.117	-0.177
2	H	0.136	0.016	0.039
3	H	0.143	0.055	0.079
4	H	0.143	0.055	0.079
5	C	-0.173	0.090	-0.016
6	H	0.146	0.048	0.087
7	H	0.146	0.048	0.087
8	S	-0.100	-0.331	-0.275
9	C	-0.397	-0.047	-0.292
10	H	0.149	0.040	0.110
11	H	0.149	0.040	0.110
12	H	0.159	0.104	0.169

	x	y	z	Total
	-1.151	-1.474	0.000	1.870
CHELPG
AIM
ESP	-1.166	-1.418	0.000	1.836

	x	y	z
x	8.528	-1.039	0.000
y	-1.039	8.141	0.000
z	0.000	0.000	6.660

<r²>	138.820
(<r²>)^1/2	11.782

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

using model chemistry: HF/6-31+G**

States and conformations

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