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	hartrees
Energy at 0K	-516.343886
Energy at 298.15K	-516.352293
HF Energy	-515.769571
Nuclear repulsion energy	168.831971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3021	9.84
2	A'	3147	2997	24.75
3	A'	3074	2927	20.38
4	A'	3073	2926	16.84
5	A'	3070	2924	41.54
6	A'	1554	1480	1.52
7	A'	1545	1471	2.12
8	A'	1534	1461	12.06
9	A'	1467	1397	3.88
10	A'	1429	1361	2.84
11	A'	1362	1297	26.37
12	A'	1127	1073	3.44
13	A'	1035	985	0.47
14	A'	1008	960	7.15
15	A'	766	730	0.69
16	A'	713	679	0.47
17	A'	358	341	0.97
18	A'	208	198	0.58
19	A"	3156	3005	1.42
20	A"	3154	3004	43.25
21	A"	3116	2967	11.59
22	A"	1543	1469	7.38
23	A"	1518	1445	7.98
24	A"	1307	1245	0.01
25	A"	1096	1044	0.38
26	A"	1017	968	3.18
27	A"	817	778	3.44
28	A"	255	242	0.15
29	A"	174	165	0.31
30	A"	78	74	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	1.718	-1.331	0.000
H2	1.855	-2.419	0.000
H3	2.215	-0.924	0.888
H4	2.215	-0.924	-0.888
C5	0.229	-0.988	0.000
H6	-0.259	-1.412	-0.887
H7	-0.259	-1.412	0.887
S8	0.000	0.819	0.000
C9	-1.814	0.869	0.000
H10	-2.225	0.387	-0.894
H11	-2.225	0.387	0.894
H12	-2.117	1.921	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0968	1.0963	1.0963	1.5274	2.1678	2.1678	2.7517	4.1610	4.3924	4.3924	5.0281
H2	1.0968		1.7760	1.7760	2.1659	2.5037	2.5037	3.7316	4.9268	5.0316	5.0316	5.8833
H3	1.0963	1.7760		1.7761	2.1763	3.0837	2.5215	2.9553	4.4989	4.9607	4.6294	5.2586
H4	1.0963	1.7760	1.7761		2.1763	2.5215	3.0837	2.9553	4.4989	4.6294	4.9607	5.2586
C5	1.5274	2.1659	2.1763	2.1763		1.0976	1.0976	1.8209	2.7611	2.9517	2.9517	3.7372
H6	2.1678	2.5037	3.0837	2.5215	1.0976		1.7742	2.4141	2.8997	2.6647	3.2053	3.9175
H7	2.1678	2.5037	2.5215	3.0837	1.0976	1.7742		2.4141	2.8997	3.2053	2.6647	3.9175
S8	2.7517	3.7316	2.9553	2.9553	1.8209	2.4141	2.4141		1.8147	2.4361	2.4361	2.3869
C9	4.1610	4.9268	4.4989	4.4989	2.7611	2.8997	2.8997	1.8147		1.0957	1.0957	1.0946
H10	4.3924	5.0316	4.9607	4.6294	2.9517	2.6647	3.2053	2.4361	1.0957		1.7886	1.7786
H11	4.3924	5.0316	4.6294	4.9607	2.9517	3.2053	2.6647	2.4361	1.0957	1.7886		1.7786
H12	5.0281	5.8833	5.2586	5.2586	3.7372	3.9175	3.9175	2.3869	1.0946	1.7786	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.270	C1	C5	H7	110.270
C1	C5	S8	110.228	H2	C1	H3	108.153
H2	C1	H4	108.153	H2	C1	C5	110.170
H3	C1	H4	108.205	H3	C1	C5	111.028
H4	C1	C5	111.028	C5	S8	C9	98.832
H6	C5	H7	107.843	H6	C5	S8	109.090
H7	C5	S8	109.090	S8	C9	H10	111.241
S8	C9	H11	111.241	S8	C9	H12	107.672
H10	C9	H11	109.413	H10	C9	H12	108.593
H11	C9	H12	108.593

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

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

States and conformations

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