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	hartrees
Energy at 0K	-515.783170
Energy at 298.15K	-515.791757
Nuclear repulsion energy	169.335016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	2974	13.23
2	A'	3259	2941	39.72
3	A'	3203	2891	32.03
4	A'	3198	2886	35.38
5	A'	3190	2879	36.76
6	A'	1632	1473	1.15
7	A'	1623	1465	1.25
8	A'	1614	1456	11.20
9	A'	1549	1398	1.80
10	A'	1503	1356	5.51
11	A'	1437	1297	36.59
12	A'	1186	1070	3.60
13	A'	1066	962	0.91
14	A'	1060	957	6.06
15	A'	798	720	1.97
16	A'	741	669	1.72
17	A'	373	337	1.19
18	A'	215	194	0.60
19	A"	3280	2961	14.80
20	A"	3272	2953	56.77
21	A"	3245	2929	4.22
22	A"	1622	1464	6.35
23	A"	1601	1445	7.34
24	A"	1382	1247	0.00
25	A"	1149	1037	0.11
26	A"	1067	963	1.92
27	A"	853	770	2.53
28	A"	261	235	0.20
29	A"	188	170	0.35
30	A"	87	78	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.711	-1.347	0.000
H2	1.837	-2.425	0.000
H3	2.207	-0.949	0.879
H4	2.207	-0.949	-0.879
C5	0.226	-0.995	0.000
H6	-0.258	-1.410	-0.877
H7	-0.258	-1.410	0.877
S8	0.000	0.807	0.000
C9	-1.806	0.907	0.000
H10	-2.223	0.442	-0.885
H11	-2.223	0.442	0.885
H12	-2.072	1.956	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0853	1.0846	1.0846	1.5253	2.1563	2.1563	2.7508	4.1767	4.4112	4.4112	5.0216
H2	1.0853		1.7567	1.7567	2.1533	2.4875	2.4875	3.7177	4.9365	5.0484	5.0484	5.8711
H3	1.0846	1.7567		1.7572	2.1672	3.0614	2.5079	2.9543	4.5078	4.9672	4.6436	5.2461
H4	1.0846	1.7567	1.7572		2.1672	2.5079	3.0614	2.9543	4.5078	4.6436	4.9672	5.2461
C5	1.5253	2.1533	2.1672	2.1672		1.0846	1.0846	1.8171	2.7836	2.9750	2.9750	3.7407
H6	2.1563	2.4875	3.0614	2.5079	1.0846		1.7543	2.3989	2.9212	2.7005	3.2245	3.9230
H7	2.1563	2.4875	2.5079	3.0614	1.0846	1.7543		2.3989	2.9212	3.2245	2.7005	3.9230
S8	2.7508	3.7177	2.9543	2.9543	1.8171	2.3989	2.3989		1.8088	2.4208	2.4208	2.3692
C9	4.1767	4.9365	4.5078	4.5078	2.7836	2.9212	2.9212	1.8088		1.0832	1.0832	1.0823
H10	4.4112	5.0484	4.9672	4.6436	2.9750	2.7005	3.2245	2.4208	1.0832		1.7699	1.7600
H11	4.4112	5.0484	4.6436	4.9672	2.9750	3.2245	2.7005	2.4208	1.0832	1.7699		1.7600
H12	5.0216	5.8711	5.2461	5.2461	3.7407	3.9230	3.9230	2.3692	1.0823	1.7600	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.283	C1	C5	H7	110.283
C1	C5	S8	110.472	H2	C1	H3	108.112
H2	C1	H4	108.112	H2	C1	C5	109.998
H3	C1	H4	108.205	H3	C1	C5	111.152
H4	C1	C5	111.152	C5	S8	C9	100.298
H6	C5	H7	107.950	H6	C5	S8	108.897
H7	C5	S8	108.897	S8	C9	H10	111.171
S8	C9	H11	111.171	S8	C9	H12	107.385
H10	C9	H11	109.573	H10	C9	H12	108.728
H11	C9	H12	108.728

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

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG
1	C	-0.349	-0.142
2	H	0.122	0.024
3	H	0.132	0.064
4	H	0.132	0.064
5	C	-0.363	0.073
6	H	0.138	0.053
7	H	0.138	0.053
8	S	0.112	-0.317
9	C	-0.494	-0.078
10	H	0.140	0.048
11	H	0.140	0.048
12	H	0.151	0.111

	x	y	z	Total
	-1.107	-1.420	0.000	1.801
CHELPG
AIM
ESP

	x	y	z
x	7.962	-1.120	0.000
y	-1.120	7.639	0.000
z	0.000	0.000	5.794

<r²>	138.619
(<r²>)^1/2	11.774

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

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

States and conformations

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