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	hartrees
Energy at 0K	-516.256283
Energy at 298.15K	-516.264788
HF Energy	-515.770311
Nuclear repulsion energy	169.604402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3014	8.39
2	A'	3236	2989	24.52
3	A'	3164	2922	24.85
4	A'	3162	2921	18.81
5	A'	3158	2917	34.20
6	A'	1594	1473	1.71
7	A'	1586	1465	1.82
8	A'	1575	1455	12.66
9	A'	1509	1394	4.06
10	A'	1471	1359	2.84
11	A'	1402	1295	27.30
12	A'	1158	1069	3.73
13	A'	1060	979	0.35
14	A'	1036	957	7.67
15	A'	795	734	0.89
16	A'	738	681	0.63
17	A'	367	339	1.06
18	A'	212	195	0.60
19	A"	3247	3000	3.67
20	A"	3244	2997	39.76
21	A"	3210	2965	9.15
22	A"	1584	1463	7.87
23	A"	1560	1441	8.60
24	A"	1343	1241	0.01
25	A"	1124	1039	0.29
26	A"	1044	965	3.09
27	A"	836	772	3.51
28	A"	259	239	0.17
29	A"	180	166	0.34
30	A"	82	76	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.709	-1.332	0.000
H2	1.843	-2.413	0.000
H3	2.205	-0.929	0.882
H4	2.205	-0.929	-0.882
C5	0.226	-0.987	0.000
H6	-0.259	-1.407	-0.881
H7	-0.259	-1.407	0.881
S8	0.000	0.812	0.000
C9	-1.804	0.879	0.000
H10	-2.217	0.405	-0.888
H11	-2.217	0.405	0.888
H12	-2.094	1.927	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0898	1.0892	1.0892	1.5224	2.1574	2.1574	2.7416	4.1506	4.3836	4.3836	5.0087
H2	1.0898		1.7644	1.7644	2.1559	2.4909	2.4909	3.7144	4.9128	5.0208	5.0208	5.8600
H3	1.0892	1.7644		1.7646	2.1670	3.0671	2.5094	2.9445	4.4850	4.9460	4.6182	5.2363
H4	1.0892	1.7644	1.7646		2.1670	2.5094	3.0671	2.9445	4.4850	4.6182	4.9460	5.2363
C5	1.5224	2.1559	2.1670	2.1670		1.0901	1.0901	1.8125	2.7571	2.9484	2.9484	3.7249
H6	2.1574	2.4909	3.0671	2.5094	1.0901		1.7622	2.4013	2.8964	2.6675	3.2010	3.9066
H7	2.1574	2.4909	2.5094	3.0671	1.0901	1.7622		2.4013	2.8964	3.2010	2.6675	3.9066
S8	2.7416	3.7144	2.9445	2.9445	1.8125	2.4013	2.4013		1.8048	2.4224	2.4224	2.3728
C9	4.1506	4.9128	4.4850	4.4850	2.7571	2.8964	2.8964	1.8048		1.0884	1.0884	1.0875
H10	4.3836	5.0208	4.9460	4.6182	2.9484	2.6675	3.2010	2.4224	1.0884		1.7767	1.7666
H11	4.3836	5.0208	4.6182	4.9460	2.9484	3.2010	2.6675	2.4224	1.0884	1.7767		1.7666
H12	5.0087	5.8600	5.2363	5.2363	3.7249	3.9066	3.9066	2.3728	1.0875	1.7666	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.238	C1	C5	H7	110.238
C1	C5	S8	110.285	H2	C1	H3	108.135
H2	C1	H4	108.135	H2	C1	C5	110.146
H3	C1	H4	108.197	H3	C1	C5	111.061
H4	C1	C5	111.061	C5	S8	C9	99.314
H6	C5	H7	107.851	H6	C5	S8	109.089
H7	C5	S8	109.089	S8	C9	H10	111.277
S8	C9	H11	111.277	S8	C9	H12	107.654
H10	C9	H11	109.410	H10	C9	H12	108.566
H11	C9	H12	108.566

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

using model chemistry: CID/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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All results from a given calculation for CH3SCH2CH3 (Ethane, (methylthio)-)

using model chemistry: CID/6-31G*

States and conformations

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