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	hartrees
Energy at 0K	-516.313089
Energy at 298.15K	-516.321540
HF Energy	-515.769937
Nuclear repulsion energy	169.592985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3035	5.99
2	A'	3203	3018	17.35
3	A'	3114	2934	14.44
4	A'	3112	2932	14.14
5	A'	3109	2929	38.68
6	A'	1568	1478	2.24
7	A'	1556	1466	0.79
8	A'	1548	1458	14.66
9	A'	1474	1389	4.69
10	A'	1440	1357	2.61
11	A'	1367	1288	25.47
12	A'	1135	1069	3.72
13	A'	1043	983	0.49
14	A'	1017	958	8.51
15	A'	779	734	0.84
16	A'	725	683	0.48
17	A'	361	340	1.06
18	A'	208	196	0.66
19	A"	3212	3026	15.14
20	A"	3205	3020	15.01
21	A"	3164	2982	11.80
22	A"	1558	1468	8.31
23	A"	1531	1442	8.74
24	A"	1316	1240	0.03
25	A"	1105	1041	0.48
26	A"	1028	968	3.89
27	A"	824	777	4.16
28	A"	263	247	0.15
29	A"	178	167	0.34
30	A"	79	74	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.711	-1.322	0.000
H2	1.850	-2.407	0.000
H3	2.204	-0.915	0.885
H4	2.204	-0.915	-0.885
C5	0.226	-0.984	0.000
H6	-0.259	-1.408	-0.885
H7	-0.259	-1.408	0.885
S8	0.000	0.814	0.000
C9	-1.805	0.865	0.000
H10	-2.215	0.386	-0.892
H11	-2.215	0.386	0.892
H12	-2.106	1.914	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0932	1.0925	1.0925	1.5224	2.1610	2.1610	2.7365	4.1403	4.3730	4.3730	5.0039
H2	1.0932		1.7703	1.7703	2.1589	2.4961	2.4961	3.7139	4.9053	5.0119	5.0119	5.8582
H3	1.0925	1.7703		1.7705	2.1682	3.0733	2.5120	2.9378	4.4748	4.9376	4.6068	5.2310
H4	1.0925	1.7703	1.7705		2.1682	2.5120	3.0733	2.9378	4.4748	4.6068	4.9376	5.2310
C5	1.5224	2.1589	2.1682	2.1682		1.0946	1.0946	1.8119	2.7467	2.9380	2.9380	3.7200
H6	2.1610	2.4961	3.0733	2.5120	1.0946		1.7704	2.4050	2.8875	2.6537	3.1937	3.9023
H7	2.1610	2.4961	2.5120	3.0733	1.0946	1.7704		2.4050	2.8875	3.1937	2.6537	3.9023
S8	2.7365	3.7139	2.9378	2.9378	1.8119	2.4050	2.4050		1.8054	2.4258	2.4258	2.3760
C9	4.1403	4.9053	4.4748	4.4748	2.7467	2.8875	2.8875	1.8054		1.0924	1.0924	1.0914
H10	4.3730	5.0119	4.9376	4.6068	2.9380	2.6537	3.1937	2.4258	1.0924		1.7834	1.7729
H11	4.3730	5.0119	4.6068	4.9376	2.9380	3.1937	2.6537	2.4258	1.0924	1.7834		1.7729
H12	5.0039	5.8582	5.2310	5.2310	3.7200	3.9023	3.9023	2.3760	1.0914	1.7729	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.259	C1	C5	H7	110.259
C1	C5	S8	110.008	H2	C1	H3	108.189
H2	C1	H4	108.189	H2	C1	C5	110.177
H3	C1	H4	108.258	H3	C1	C5	110.965
H4	C1	C5	110.965	C5	S8	C9	98.808
H6	C5	H7	107.934	H6	C5	S8	109.169
H7	C5	S8	109.169	S8	C9	H10	111.285
S8	C9	H11	111.285	S8	C9	H12	107.645
H10	C9	H11	109.428	H10	C9	H12	108.553
H11	C9	H12	108.553

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)-)