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	hartrees
Energy at 0K	-517.380175
Energy at 298.15K	-517.388475
Nuclear repulsion energy	168.183786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3025	11.26
2	A'	3098	2994	32.69
3	A'	3038	2935	19.05
4	A'	3036	2933	26.86
5	A'	3034	2932	59.24
6	A'	1523	1472	3.15
7	A'	1506	1455	0.04
8	A'	1499	1449	14.02
9	A'	1430	1382	4.86
10	A'	1382	1335	3.50
11	A'	1318	1274	35.04
12	A'	1098	1061	4.03
13	A'	997	964	2.20
14	A'	980	947	7.86
15	A'	714	690	1.24
16	A'	669	646	1.30
17	A'	346	334	1.15
18	A'	196	189	0.60
19	A"	3110	3006	4.73
20	A"	3108	3003	57.80
21	A"	3073	2969	11.24
22	A"	1513	1462	10.68
23	A"	1489	1438	9.39
24	A"	1281	1238	0.34
25	A"	1063	1027	2.18
26	A"	985	952	7.38
27	A"	802	775	6.03
28	A"	247	239	0.12
29	A"	174	168	0.29
30	A"	75	73	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	1.721	-1.345	0.000
H2	1.859	-2.430	0.000
H3	2.223	-0.944	0.884
H4	2.223	-0.944	-0.884
C5	0.234	-1.002	0.000
H6	-0.255	-1.418	-0.885
H7	-0.255	-1.418	0.885
S8	0.000	0.819	0.000
C9	-1.824	0.891	0.000
H10	-2.239	0.420	-0.893
H11	-2.239	0.420	0.893
H12	-2.102	1.946	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0936	1.0927	1.0927	1.5255	2.1664	2.1664	2.7644	4.1911	4.4267	4.4267	5.0438
H2	1.0936		1.7667	1.7667	2.1629	2.5054	2.5054	3.7427	4.9592	5.0712	5.0712	5.9019
H3	1.0927	1.7667		1.7681	2.1766	3.0811	2.5229	2.9711	4.5302	4.9927	4.6658	5.2756
H4	1.0927	1.7667	1.7681		2.1766	2.5229	3.0811	2.9711	4.5302	4.6658	4.9927	5.2756
C5	1.5255	2.1629	2.1766	2.1766		1.0935	1.0935	1.8356	2.7965	2.9899	2.9899	3.7611
H6	2.1664	2.5054	3.0811	2.5229	1.0935		1.7692	2.4189	2.9286	2.7049	3.2365	3.9379
H7	2.1664	2.5054	2.5229	3.0811	1.0935	1.7692		2.4189	2.9286	3.2365	2.7049	3.9379
S8	2.7644	3.7427	2.9711	2.9711	1.8356	2.4189	2.4189		1.8253	2.4435	2.4435	2.3850
C9	4.1911	4.9592	4.5302	4.5302	2.7965	2.9286	2.9286	1.8253		1.0916	1.0916	1.0902
H10	4.4267	5.0712	4.9927	4.6658	2.9899	2.7049	3.2365	2.4435	1.0916		1.7854	1.7726
H11	4.4267	5.0712	4.6658	4.9927	2.9899	3.2365	2.7049	2.4435	1.0916	1.7854		1.7726
H12	5.0438	5.9019	5.2756	5.2756	3.7611	3.9379	3.9379	2.3850	1.0902	1.7726	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.540	C1	C5	H7	110.540
C1	C5	S8	110.327	H2	C1	H3	107.815
H2	C1	H4	107.815	H2	C1	C5	110.259
H3	C1	H4	108.000	H3	C1	C5	111.401
H4	C1	C5	111.401	C5	S8	C9	99.617
H6	C5	H7	107.992	H6	C5	S8	108.687
H7	C5	S8	108.687	S8	C9	H10	111.299
S8	C9	H11	111.299	S8	C9	H12	107.066
H10	C9	H11	109.733	H10	C9	H12	108.669
H11	C9	H12	108.669

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	C	-0.628	-0.200
2	H	0.214	0.048
3	H	0.222	0.082
4	H	0.222	0.082
5	C	-0.539	-0.020
6	H	0.227	0.086
7	H	0.227	0.086
8	S	0.122	-0.229
9	C	-0.771	-0.383
10	H	0.232	0.130
11	H	0.232	0.130
12	H	0.240	0.188

	x	y	z	Total
	-1.039	-1.383	0.000	1.730
CHELPG
AIM
ESP	-1.051	-1.336	0.000	1.700

	x	y	z
x	9.026	-1.192	0.000
y	-1.192	8.514	0.000
z	0.000	0.000	5.957

<r²>	140.168
(<r²>)^1/2	11.839

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

using model chemistry: B3LYP/6-311G*

States and conformations

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