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	hartrees
Energy at 0K	-517.396100
Energy at 298.15K	-517.404373
HF Energy	-517.396100
Nuclear repulsion energy	168.029690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3025	8.57
2	A'	3098	2991	26.24
3	A'	3038	2933	9.00
4	A'	3037	2932	26.77
5	A'	3036	2931	55.74
6	A'	1508	1456	2.63
7	A'	1493	1442	0.48
8	A'	1486	1435	12.72
9	A'	1422	1373	4.71
10	A'	1364	1317	2.97
11	A'	1305	1260	31.71
12	A'	1092	1054	2.87
13	A'	993	959	2.84
14	A'	970	937	4.62
15	A'	713	688	1.05
16	A'	667	644	1.31
17	A'	343	331	1.03
18	A'	194	187	0.58
19	A"	3113	3005	1.61
20	A"	3109	3001	49.71
21	A"	3077	2970	8.18
22	A"	1497	1445	10.48
23	A"	1471	1420	7.81
24	A"	1271	1227	0.05
25	A"	1049	1013	0.27
26	A"	970	937	3.17
27	A"	796	769	2.97
28	A"	244	236	0.16
29	A"	166	160	0.33
30	A"	72	70	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.721	-1.351	0.000
H2	1.848	-2.434	0.000
H3	2.229	-0.951	0.881
H4	2.229	-0.951	-0.881
C5	0.245	-0.990	0.000
H6	-0.255	-1.399	-0.882
H7	-0.255	-1.399	0.882
S8	0.000	0.835	0.000
C9	-1.831	0.864	0.000
H10	-2.225	0.368	-0.889
H11	-2.225	0.368	0.889
H12	-2.152	1.902	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0907	1.0928	1.0928	1.5197	2.1639	2.1639	2.7816	4.1857	4.3946	4.3946	5.0576
H2	1.0907		1.7664	1.7664	2.1578	2.5038	2.5038	3.7549	4.9407	5.0228	5.0228	5.8992
H3	1.0928	1.7664		1.7624	2.1714	3.0785	2.5233	2.9889	4.5335	4.9708	4.6449	5.3018
H4	1.0928	1.7664	1.7624		2.1714	2.5233	3.0785	2.9889	4.5335	4.6449	4.9708	5.3018
C5	1.5197	2.1578	2.1714	2.1714		1.0933	1.0933	1.8409	2.7829	2.9551	2.9551	3.7559
H6	2.1639	2.5038	3.0785	2.5233	1.0933		1.7648	2.4153	2.8959	2.6468	3.1849	3.9087
H7	2.1639	2.5038	2.5233	3.0785	1.0933	1.7648		2.4153	2.8959	3.1849	2.6468	3.9087
S8	2.7816	3.7549	2.9889	2.9889	1.8409	2.4153	2.4153		1.8311	2.4409	2.4409	2.4021
C9	4.1857	4.9407	4.5335	4.5335	2.7829	2.8959	2.8959	1.8311		1.0915	1.0915	1.0866
H10	4.3946	5.0228	4.9708	4.6449	2.9551	2.6468	3.1849	2.4409	1.0915		1.7780	1.7746
H11	4.3946	5.0228	4.6449	4.9708	2.9551	3.1849	2.6468	2.4409	1.0915	1.7780		1.7746
H12	5.0576	5.8992	5.3018	5.3018	3.7559	3.9087	3.9087	2.4021	1.0866	1.7746	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.762	C1	C5	H7	110.762
C1	C5	S8	111.373	H2	C1	H3	107.995
H2	C1	H4	107.995	H2	C1	C5	110.428
H3	C1	H4	107.489	H3	C1	C5	111.392
H4	C1	C5	111.392	C5	S8	C9	98.554
H6	C5	H7	107.631	H6	C5	S8	108.087
H7	C5	S8	108.087	S8	C9	H10	110.704
S8	C9	H11	110.704	S8	C9	H12	108.100
H10	C9	H11	109.065	H10	C9	H12	109.116
H11	C9	H12	109.116

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

using model chemistry: B3LYP/TZVP

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
1	C	-0.353
2	H	0.121
3	H	0.125
4	H	0.125
5	C	-0.270
6	H	0.131
7	H	0.131
8	S	-0.025
9	C	-0.395
10	H	0.135
11	H	0.135
12	H	0.139

	x	y	z	Total
	-1.008	-1.302	0.000	1.647
CHELPG
AIM
ESP

	x	y	z
x	9.370	-1.306	0.000
y	-1.306	8.867	0.000
z	0.000	0.000	6.568

<r²>	140.233
(<r²>)^1/2	11.842

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

using model chemistry: B3LYP/TZVP

States and conformations

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