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	hartrees
Energy at 0K	-514.442059
Energy at 298.15K	-514.450282
HF Energy	-514.442059
Nuclear repulsion energy	165.921386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3083	2.89
2	A'	3149	3034	15.19
3	A'	3101	2987	12.58
4	A'	3091	2977	20.24
5	A'	3075	2962	16.27
6	A'	1565	1508	5.77
7	A'	1540	1483	7.78
8	A'	1531	1475	13.26
9	A'	1464	1411	13.86
10	A'	1398	1347	0.61
11	A'	1323	1274	27.61
12	A'	1114	1073	3.40
13	A'	1012	974	8.90
14	A'	999	962	9.74
15	A'	682	657	2.69
16	A'	649	625	1.55
17	A'	344	331	1.92
18	A'	183	176	0.90
19	A"	3188	3071	7.07
20	A"	3174	3057	26.38
21	A"	3147	3032	0.13
22	A"	1558	1500	12.56
23	A"	1534	1478	15.18
24	A"	1309	1261	0.36
25	A"	1071	1032	0.11
26	A"	990	954	7.91
27	A"	814	784	7.56
28	A"	244	235	0.11
29	A"	154	148	0.35
30	A"	62	60	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.538	-1.327	0.000
H2	1.584	-2.416	0.000
H3	2.046	-0.956	0.880
H4	2.046	-0.956	-0.880
C5	0.077	-0.863	0.000
H6	-0.420	-1.257	-0.896
H7	-0.420	-1.257	0.896
S8	0.000	0.661	0.000
C9	-1.487	1.013	0.000
H10	-1.993	0.617	-0.875
H11	-1.993	0.617	0.875
H12	-1.620	2.093	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0897	1.0815	1.0815	1.5331	2.1547	2.1547	2.5138	3.8245	4.1247	4.1247	4.6556
H2	1.0897		1.7659	1.7659	2.1641	2.4826	2.4826	3.4610	4.6032	4.7707	4.7707	5.5319
H3	1.0815	1.7659		1.7598	2.1584	3.0538	2.4841	2.7522	4.1389	4.6759	4.3341	4.8489
H4	1.0815	1.7659	1.7598		2.1584	2.4841	3.0538	2.7522	4.1389	4.3341	4.6759	4.8489
C5	1.5331	2.1641	2.1584	2.1584		1.0980	1.0980	1.5262	2.4424	2.6908	2.6908	3.4090
H6	2.1547	2.4826	3.0538	2.4841	1.0980		1.7926	2.1587	2.6637	2.4468	3.0205	3.6703
H7	2.1547	2.4826	2.4841	3.0538	1.0980	1.7926		2.1587	2.6637	3.0205	2.4468	3.6703
S8	2.5138	3.4610	2.7522	2.7522	1.5262	2.1587	2.1587		1.5280	2.1769	2.1769	2.1624
C9	3.8245	4.6032	4.1389	4.1389	2.4424	2.6637	2.6637	1.5280		1.0855	1.0855	1.0887
H10	4.1247	4.7707	4.6759	4.3341	2.6908	2.4468	3.0205	2.1769	1.0855		1.7499	1.7564
H11	4.1247	4.7707	4.3341	4.6759	2.6908	3.0205	2.4468	2.1769	1.0855	1.7499		1.7564
H12	4.6556	5.5319	4.8489	4.8489	3.4090	3.6703	3.6703	2.1624	1.0887	1.7564	1.7564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.827	C1	C5	H7	108.827
C1	C5	S8	110.512	H2	C1	H3	108.843
H2	C1	H4	108.843	H2	C1	C5	110.050
H3	C1	H4	108.897	H3	C1	C5	110.087
H4	C1	C5	110.087	C5	S8	C9	106.201
H6	C5	H7	109.425	H6	C5	S8	109.613
H7	C5	S8	109.613	S8	C9	H10	111.690
S8	C9	H11	111.690	S8	C9	H12	110.331
H10	C9	H11	107.414	H10	C9	H12	107.766
H11	C9	H12	107.766

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

using model chemistry: HSEh1PBE/3-21G

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	-0.634
2	H	0.226
3	H	0.234
4	H	0.234
5	C	-0.678
6	H	0.247
7	H	0.247
8	S	0.256
9	C	-0.880
10	H	0.245
11	H	0.245
12	H	0.257

	x	y	z	Total
	-1.091	-1.600	0.000	1.937
CHELPG
AIM
ESP

	x	y	z
x	8.072	-1.255	0.000
y	-1.255	7.526	0.000
z	0.000	0.000	5.153

<r²>	142.269
(<r²>)^1/2	11.928

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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