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	hartrees
Energy at 0K	-515.850789
Energy at 298.15K	-515.859363
Nuclear repulsion energy	169.597685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	2967	13.81
2	A'	3222	2932	42.92
3	A'	3175	2890	29.59
4	A'	3171	2886	36.65
5	A'	3162	2878	38.30
6	A'	1620	1474	1.87
7	A'	1611	1466	1.20
8	A'	1602	1458	9.34
9	A'	1537	1399	1.68
10	A'	1482	1349	4.35
11	A'	1422	1294	32.00
12	A'	1176	1070	2.35
13	A'	1056	961	0.94
14	A'	1049	955	4.63
15	A'	787	716	1.89
16	A'	733	667	1.63
17	A'	370	337	0.87
18	A'	212	193	0.62
19	A"	3244	2953	13.15
20	A"	3236	2945	62.26
21	A"	3208	2920	2.46
22	A"	1610	1465	7.45
23	A"	1589	1446	6.31
24	A"	1373	1249	0.00
25	A"	1135	1033	0.14
26	A"	1051	956	1.50
27	A"	848	772	2.06
28	A"	256	233	0.21
29	A"	184	168	0.40
30	A"	86	78	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.708	-1.345	0.000
H2	1.836	-2.421	0.000
H3	2.202	-0.946	0.877
H4	2.202	-0.946	-0.877
C5	0.226	-0.996	0.000
H6	-0.258	-1.407	-0.876
H7	-0.258	-1.407	0.876
S8	0.000	0.805	0.000
C9	-1.804	0.908	0.000
H10	-2.219	0.444	-0.884
H11	-2.219	0.444	0.884
H12	-2.065	1.957	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0838	1.0830	1.0830	1.5221	2.1533	2.1533	2.7455	4.1720	4.4044	4.4044	5.0131
H2	1.0838		1.7544	1.7544	2.1503	2.4866	2.4866	3.7119	4.9327	5.0432	5.0432	5.8636
H3	1.0830	1.7544		1.7542	2.1627	3.0564	2.5035	2.9473	4.5007	4.9580	4.6345	5.2350
H4	1.0830	1.7544	1.7542		2.1627	2.5035	3.0564	2.9473	4.5007	4.6345	4.9580	5.2350
C5	1.5221	2.1503	2.1627	2.1627		1.0826	1.0826	1.8147	2.7829	2.9720	2.9720	3.7369
H6	2.1533	2.4866	3.0564	2.5035	1.0826		1.7525	2.3933	2.9182	2.6964	3.2203	3.9173
H7	2.1533	2.4866	2.5035	3.0564	1.0826	1.7525		2.3933	2.9182	3.2203	2.6964	3.9173
S8	2.7455	3.7119	2.9473	2.9473	1.8147	2.3933	2.3933		1.8067	2.4155	2.4155	2.3643
C9	4.1720	4.9327	4.5007	4.5007	2.7829	2.9182	2.9182	1.8067		1.0813	1.0813	1.0805
H10	4.4044	5.0432	4.9580	4.6345	2.9720	2.6964	3.2203	2.4155	1.0813		1.7687	1.7586
H11	4.4044	5.0432	4.6345	4.9580	2.9720	3.2203	2.6964	2.4155	1.0813	1.7687		1.7586
H12	5.0131	5.8636	5.2350	5.2350	3.7369	3.9173	3.9173	2.3643	1.0805	1.7586	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.391	C1	C5	H7	110.391
C1	C5	S8	110.422	H2	C1	H3	108.131
H2	C1	H4	108.131	H2	C1	C5	110.081
H3	C1	H4	108.169	H3	C1	C5	111.111
H4	C1	C5	111.111	C5	S8	C9	100.428
H6	C5	H7	108.084	H6	C5	S8	108.745
H7	C5	S8	108.745	S8	C9	H10	111.014
S8	C9	H11	111.014	S8	C9	H12	107.256
H10	C9	H11	109.741	H10	C9	H12	108.869
H11	C9	H12	108.869

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

using model chemistry: HF/cc-pVTZ

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	AIM	ESP
1	C	-0.296	-0.127	0.179	-0.184
2	H	0.102	0.019	-0.049	0.040
3	H	0.104	0.056	-0.041	0.078
4	H	0.104	0.056	-0.041	0.078
5	C	-0.141	0.105	0.042	0.010
6	H	0.101	0.041	-0.035	0.076
7	H	0.101	0.041	-0.035	0.076
8	S	-0.130	-0.315	-0.022	-0.261
9	C	-0.266	-0.068	0.037	-0.304
10	H	0.102	0.043	-0.020	0.110
11	H	0.102	0.043	-0.020	0.110
12	H	0.115	0.107	-0.006	0.170

	x	y	z	Total
	-1.076	-1.374	0.000	1.745
CHELPG
AIM	-0.611	-0.527	0.000	0.807
ESP	-1.089	-1.334	0.000	1.722

	x	y	z
x	9.160	-1.238	0.000
y	-1.238	8.552	0.000
z	0.000	0.000	6.353

<r²>	138.266
(<r²>)^1/2	11.759

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

using model chemistry: HF/cc-pVTZ

States and conformations

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