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	hartrees
Energy at 0K	-517.139215
Energy at 298.15K	-517.147539
HF Energy	-516.905690
Nuclear repulsion energy	169.207158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3025	7.36
2	A'	3126	2999	22.56
3	A'	3057	2932	18.32
4	A'	3054	2930	16.56
5	A'	3051	2928	50.38
6	A'	1518	1456	2.25
7	A'	1501	1440	0.07
8	A'	1496	1435	11.14
9	A'	1423	1365	3.07
10	A'	1364	1309	2.38
11	A'	1305	1252	26.25
12	A'	1098	1053	2.14
13	A'	1004	963	2.08
14	A'	973	934	4.39
15	A'	735	706	0.84
16	A'	686	658	0.84
17	A'	347	333	0.78
18	A'	195	187	0.59
19	A"	3134	3007	14.30
20	A"	3130	3003	26.80
21	A"	3094	2969	9.96
22	A"	1507	1446	8.58
23	A"	1482	1422	6.54
24	A"	1276	1224	0.01
25	A"	1054	1011	0.17
26	A"	977	938	2.31
27	A"	798	765	2.72
28	A"	241	231	0.18
29	A"	172	165	0.30
30	A"	78	74	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	1.540	-1.324	0.000
H2	1.589	-2.411	0.000
H3	2.048	-0.953	0.878
H4	2.048	-0.953	-0.878
C5	0.078	-0.861	0.000
H6	-0.420	-1.255	-0.895
H7	-0.420	-1.255	0.895
S8	0.000	0.664	0.000
C9	-1.490	1.004	0.000
H10	-1.993	0.604	-0.876
H11	-1.993	0.604	0.876
H12	-1.626	2.084	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0879	1.0801	1.0801	1.5335	2.1565	2.1565	2.5143	3.8214	4.1194	4.1194	4.6513
H2	1.0879		1.7628	1.7628	2.1640	2.4846	2.4846	3.4603	4.5979	4.7630	4.7630	5.5255
H3	1.0801	1.7628		1.7569	2.1584	3.0543	2.4864	2.7526	4.1374	4.6723	4.3304	4.8463
H4	1.0801	1.7628	1.7569		2.1584	2.4864	3.0543	2.7526	4.1374	4.3304	4.6723	4.8463
C5	1.5335	2.1640	2.1584	2.1584		1.0981	1.0981	1.5265	2.4370	2.6842	2.6842	3.4022
H6	2.1565	2.4846	3.0543	2.4864	1.0981		1.7910	2.1585	2.6552	2.4354	3.0114	3.6608
H7	2.1565	2.4846	2.4864	3.0543	1.0981	1.7910		2.1585	2.6552	3.0114	2.4354	3.6608
S8	2.5143	3.4603	2.7526	2.7526	1.5265	2.1585	2.1585		1.5287	2.1779	2.1779	2.1588
C9	3.8214	4.5979	4.1374	4.1374	2.4370	2.6552	2.6552	1.5287		1.0863	1.0863	1.0880
H10	4.1194	4.7630	4.6723	4.3304	2.6842	2.4354	3.0114	2.1779	1.0863		1.7519	1.7580
H11	4.1194	4.7630	4.3304	4.6723	2.6842	3.0114	2.4354	2.1779	1.0863	1.7519		1.7580
H12	4.6513	5.5255	4.8463	4.8463	3.4022	3.6608	3.6608	2.1588	1.0880	1.7580	1.7580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.941	C1	C5	H7	108.941
C1	C5	S8	110.503	H2	C1	H3	108.795
H2	C1	H4	108.795	H2	C1	C5	110.116
H3	C1	H4	108.835	H3	C1	C5	110.132
H4	C1	C5	110.132	C5	S8	C9	105.814
H6	C5	H7	109.279	H6	C5	S8	109.577
H7	C5	S8	109.577	S8	C9	H10	111.669
S8	C9	H11	111.669	S8	C9	H12	110.036
H10	C9	H11	107.488	H10	C9	H12	107.908
H11	C9	H12	107.908

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

using model chemistry: B2PLYP/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
1	C	-0.306
2	H	0.103
3	H	0.106
4	H	0.106
5	C	-0.156
6	H	0.103
7	H	0.103
8	S	-0.095
9	C	-0.291
10	H	0.106
11	H	0.106
12	H	0.116

	x	y	z
x	9.664	-1.313	0.000
y	-1.313	8.900	0.000
z	0.000	0.000	6.588

<r²>	138.257
(<r²>)^1/2	11.758

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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