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	hartrees
Energy at 0K	-517.287532
Energy at 298.15K	-517.295829
Nuclear repulsion energy	169.321469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3033	6.71
2	A'	3145	3008	21.89
3	A'	3064	2931	23.40
4	A'	3059	2926	12.07
5	A'	3056	2923	59.64
6	A'	1503	1438	3.67
7	A'	1487	1422	0.20
8	A'	1480	1416	14.99
9	A'	1412	1351	6.02
10	A'	1366	1306	2.14
11	A'	1301	1244	29.15
12	A'	1096	1049	3.44
13	A'	1010	967	1.80
14	A'	969	927	7.06
15	A'	747	715	0.98
16	A'	694	664	0.84
17	A'	344	329	1.18
18	A'	193	184	0.66
19	A"	3151	3015	19.73
20	A"	3143	3006	17.31
21	A"	3106	2971	10.90
22	A"	1493	1428	11.32
23	A"	1466	1402	10.25
24	A"	1261	1206	0.00
25	A"	1050	1004	0.09
26	A"	974	932	3.16
27	A"	791	757	3.77
28	A"	247	237	0.11
29	A"	171	163	0.37
30	A"	75	72	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	1.710	-1.330	0.000
H2	1.851	-2.413	0.000
H3	2.208	-0.924	0.885
H4	2.208	-0.924	-0.885
C5	0.228	-0.992	0.000
H6	-0.260	-1.411	-0.885
H7	-0.260	-1.411	0.885
S8	0.000	0.811	0.000
C9	-1.807	0.881	0.000
H10	-2.224	0.408	-0.893
H11	-2.224	0.408	0.893
H12	-2.091	1.934	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0930	1.0926	1.0926	1.5199	2.1614	2.1614	2.7400	4.1539	4.3922	4.3922	5.0100
H2	1.0930		1.7682	1.7682	2.1575	2.4992	2.4992	3.7182	4.9226	5.0361	5.0361	5.8686
H3	1.0926	1.7682		1.7690	2.1689	3.0753	2.5149	2.9442	4.4895	4.9567	4.6272	5.2375
H4	1.0926	1.7682	1.7690		2.1689	2.5149	3.0753	2.9442	4.4895	4.6272	4.9567	5.2375
C5	1.5199	2.1575	2.1689	2.1689		1.0944	1.0944	1.8174	2.7655	2.9612	2.9612	3.7335
H6	2.1614	2.4992	3.0753	2.5149	1.0944		1.7707	2.4058	2.9029	2.6766	3.2133	3.9144
H7	2.1614	2.4992	2.5149	3.0753	1.0944	1.7707		2.4058	2.9029	3.2133	2.6766	3.9144
S8	2.7400	3.7182	2.9442	2.9442	1.8174	2.4058	2.4058		1.8081	2.4297	2.4297	2.3734
C9	4.1539	4.9226	4.4895	4.4895	2.7655	2.9029	2.9029	1.8081		1.0926	1.0926	1.0908
H10	4.3922	5.0361	4.9567	4.6272	2.9612	2.6766	3.2133	2.4297	1.0926		1.7852	1.7725
H11	4.3922	5.0361	4.6272	4.9567	2.9612	3.2133	2.6766	2.4297	1.0926	1.7852		1.7725
H12	5.0100	5.8686	5.2375	5.2375	3.7335	3.9144	3.9144	2.3734	1.0908	1.7725	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.484	C1	C5	H7	110.484
C1	C5	S8	110.062	H2	C1	H3	108.000
H2	C1	H4	108.000	H2	C1	C5	110.251
H3	C1	H4	108.096	H3	C1	C5	111.185
H4	C1	C5	111.185	C5	S8	C9	99.423
H6	C5	H7	107.993	H6	C5	S8	108.882
H7	C5	S8	108.882	S8	C9	H10	111.382
S8	C9	H11	111.382	S8	C9	H12	107.316
H10	C9	H11	109.562	H10	C9	H12	108.547
H11	C9	H12	108.547

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

using model chemistry: B1B95/6-31+G**

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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Number	Element	Mulliken
1	C	-0.624
2	H	0.166
3	H	0.176
4	H	0.176
5	C	-0.277
6	H	0.182
7	H	0.182
8	S	0.032
9	C	-0.569
10	H	0.184
11	H	0.184
12	H	0.190

	x	y	z	Total
	-1.060	-1.377	0.000	1.738
CHELPG
AIM
ESP

	x	y	z
x	9.140	-1.101	0.000
y	-1.101	8.565	0.000
z	0.000	0.000	7.005

<r²>	137.996
(<r²>)^1/2	11.747

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

using model chemistry: B1B95/6-31+G**

States and conformations

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