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	hartrees
Energy at 0K	-516.339151
Energy at 298.15K	-516.347570
HF Energy	-515.769688
Nuclear repulsion energy	168.969506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3016	8.55
2	A'	3163	2994	22.19
3	A'	3086	2921	13.61
4	A'	3085	2920	17.62
5	A'	3083	2918	41.71
6	A'	1557	1474	1.70
7	A'	1549	1466	2.14
8	A'	1538	1455	12.23
9	A'	1471	1392	4.34
10	A'	1435	1358	2.34
11	A'	1368	1294	24.66
12	A'	1130	1070	3.46
13	A'	1039	983	0.40
14	A'	1012	958	7.56
15	A'	774	733	0.67
16	A'	719	681	0.38
17	A'	360	341	0.97
18	A'	209	197	0.60
19	A"	3171	3002	1.95
20	A"	3169	3000	38.12
21	A"	3132	2964	10.80
22	A"	1546	1463	7.77
23	A"	1521	1440	8.35
24	A"	1311	1241	0.02
25	A"	1100	1041	0.37
26	A"	1020	966	3.32
27	A"	819	775	3.61
28	A"	255	241	0.15
29	A"	173	164	0.32
30	A"	78	73	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.716	-1.332	0.000
H2	1.852	-2.419	0.000
H3	2.213	-0.925	0.888
H4	2.213	-0.925	-0.888
C5	0.228	-0.988	0.000
H6	-0.259	-1.411	-0.887
H7	-0.259	-1.411	0.887
S8	0.000	0.817	0.000
C9	-1.811	0.871	0.000
H10	-2.223	0.391	-0.894
H11	-2.223	0.391	0.894
H12	-2.112	1.923	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0961	1.0956	1.0956	1.5269	2.1664	2.1664	2.7499	4.1584	4.3910	4.3910	5.0244
H2	1.0961		1.7749	1.7749	2.1649	2.5020	2.5020	3.7290	4.9242	5.0303	5.0303	5.8796
H3	1.0956	1.7749		1.7751	2.1752	3.0817	2.5198	2.9532	4.4955	4.9582	4.6272	5.2541
H4	1.0956	1.7749	1.7751		2.1752	2.5198	3.0817	2.9532	4.4955	4.6272	4.9582	5.2541
C5	1.5269	2.1649	2.1752	2.1752		1.0969	1.0969	1.8194	2.7595	2.9509	2.9509	3.7348
H6	2.1664	2.5020	3.0817	2.5198	1.0969		1.7731	2.4125	2.8992	2.6655	3.2054	3.9163
H7	2.1664	2.5020	2.5198	3.0817	1.0969	1.7731		2.4125	2.8992	3.2054	2.6655	3.9163
S8	2.7499	3.7290	2.9532	2.9532	1.8194	2.4125	2.4125		1.8119	2.4335	2.4335	2.3839
C9	4.1584	4.9242	4.4955	4.4955	2.7595	2.8992	2.8992	1.8119		1.0950	1.0950	1.0940
H10	4.3910	5.0303	4.9582	4.6272	2.9509	2.6655	3.2054	2.4335	1.0950		1.7874	1.7772
H11	4.3910	5.0303	4.6272	4.9582	2.9509	3.2054	2.6655	2.4335	1.0950	1.7874		1.7772
H12	5.0244	5.8796	5.2541	5.2541	3.7348	3.9163	3.9163	2.3839	1.0940	1.7772	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.243	C1	C5	H7	110.243
C1	C5	S8	110.224	H2	C1	H3	108.164
H2	C1	H4	108.164	H2	C1	C5	110.166
H3	C1	H4	108.213	H3	C1	C5	111.016
H4	C1	C5	111.016	C5	S8	C9	98.915
H6	C5	H7	107.850	H6	C5	S8	109.116
H7	C5	S8	109.116	S8	C9	H10	111.277
S8	C9	H11	111.277	S8	C9	H12	107.663
H10	C9	H11	109.407	H10	C9	H12	108.562
H11	C9	H12	108.562

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

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

States and conformations

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