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	hartrees
Energy at 0K	-516.379218
Energy at 298.15K	-516.387668
HF Energy	-515.782891
Nuclear repulsion energy	169.885223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3038	7.02
2	A'	3235	3023	18.51
3	A'	3139	2933	17.30
4	A'	3134	2929	11.97
5	A'	3131	2926	42.43
6	A'	1566	1464	1.48
7	A'	1552	1450	0.48
8	A'	1544	1443	13.34
9	A'	1469	1372	2.66
10	A'	1432	1338	3.87
11	A'	1363	1274	28.19
12	A'	1133	1059	3.47
13	A'	1042	974	0.49
14	A'	1010	944	6.62
15	A'	778	727	0.74
16	A'	725	678	0.47
17	A'	360	336	0.97
18	A'	207	193	0.57
19	A"	3242	3029	17.58
20	A"	3234	3022	15.39
21	A"	3191	2982	13.07
22	A"	1555	1453	6.75
23	A"	1525	1425	7.01
24	A"	1315	1229	0.01
25	A"	1101	1029	0.45
26	A"	1021	954	2.99
27	A"	819	766	3.17
28	A"	264	247	0.13
29	A"	174	162	0.32
30	A"	76	71	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	1.709	-1.322	0.000
H2	1.845	-2.401	0.000
H3	2.201	-0.917	0.881
H4	2.201	-0.917	-0.881
C5	0.227	-0.981	0.000
H6	-0.256	-1.403	-0.881
H7	-0.256	-1.403	0.881
S8	0.000	0.815	0.000
C9	-1.804	0.860	0.000
H10	-2.211	0.382	-0.888
H11	-2.211	0.382	0.888
H12	-2.106	1.904	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0879	1.0874	1.0874	1.5201	2.1551	2.1551	2.7359	4.1351	4.3649	4.3649	4.9959
H2	1.0879		1.7622	1.7622	2.1527	2.4880	2.4880	3.7077	4.8941	4.9984	4.9984	5.8435
H3	1.0874	1.7622		1.7624	2.1622	3.0625	2.5045	2.9358	4.4689	4.9271	4.5987	5.2234
H4	1.0874	1.7622	1.7624		2.1622	2.5045	3.0625	2.9358	4.4689	4.5987	4.9271	5.2234
C5	1.5201	2.1527	2.1622	2.1622		1.0900	1.0900	1.8103	2.7416	2.9308	2.9308	3.7106
H6	2.1551	2.4880	3.0625	2.5045	1.0900		1.7626	2.3999	2.8796	2.6466	3.1833	3.8899
H7	2.1551	2.4880	2.5045	3.0625	1.0900	1.7626		2.3999	2.8796	3.1833	2.6466	3.8899
S8	2.7359	3.7077	2.9358	2.9358	1.8103	2.3999	2.3999		1.8043	2.4213	2.4213	2.3711
C9	4.1351	4.8941	4.4689	4.4689	2.7416	2.8796	2.8796	1.8043		1.0875	1.0875	1.0864
H10	4.3649	4.9984	4.9271	4.5987	2.9308	2.6466	3.1833	2.4213	1.0875		1.7754	1.7650
H11	4.3649	4.9984	4.5987	4.9271	2.9308	3.1833	2.6466	2.4213	1.0875	1.7754		1.7650
H12	4.9959	5.8435	5.2234	5.2234	3.7106	3.8899	3.8899	2.3711	1.0864	1.7650	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.223	C1	C5	H7	110.223
C1	C5	S8	110.166	H2	C1	H3	108.214
H2	C1	H4	108.214	H2	C1	C5	110.165
H3	C1	H4	108.258	H3	C1	C5	110.947
H4	C1	C5	110.947	C5	S8	C9	98.660
H6	C5	H7	107.901	H6	C5	S8	109.141
H7	C5	S8	109.141	S8	C9	H10	111.286
S8	C9	H11	111.286	S8	C9	H12	107.618
H10	C9	H11	109.433	H10	C9	H12	108.563
H11	C9	H12	108.563

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

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