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	hartrees
Energy at 0K	-517.319620
Energy at 298.15K	-517.327942
Nuclear repulsion energy	169.524092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3029	5.10
2	A'	3148	3005	18.23
3	A'	3066	2927	18.11
4	A'	3062	2924	11.66
5	A'	3060	2922	43.88
6	A'	1505	1437	2.07
7	A'	1488	1420	0.01
8	A'	1482	1415	12.39
9	A'	1411	1347	2.67
10	A'	1355	1294	2.60
11	A'	1298	1239	30.21
12	A'	1098	1049	2.56
13	A'	1011	965	1.40
14	A'	967	923	7.22
15	A'	755	721	0.90
16	A'	700	668	0.82
17	A'	346	331	0.84
18	A'	194	185	0.76
19	A"	3156	3013	14.73
20	A"	3150	3007	16.39
21	A"	3111	2970	8.61
22	A"	1494	1426	7.82
23	A"	1468	1402	6.59
24	A"	1267	1210	0.05
25	A"	1048	1001	0.09
26	A"	971	927	3.26
27	A"	791	755	3.67
28	A"	243	232	0.20
29	A"	175	168	0.29
30	A"	80	76	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.708	-1.332	0.000
H2	1.848	-2.416	0.000
H3	2.204	-0.925	0.884
H4	2.204	-0.925	-0.884
C5	0.225	-0.993	0.000
H6	-0.265	-1.409	-0.885
H7	-0.265	-1.409	0.885
S8	0.000	0.806	0.000
C9	-1.802	0.891	0.000
H10	-2.219	0.421	-0.893
H11	-2.219	0.421	0.893
H12	-2.073	1.947	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0931	1.0926	1.0926	1.5212	2.1639	2.1639	2.7362	4.1541	4.3920	4.3920	5.0045
H2	1.0931		1.7697	1.7697	2.1586	2.5028	2.5028	3.7144	4.9251	5.0387	5.0387	5.8661
H3	1.0926	1.7697		1.7687	2.1687	3.0761	2.5161	2.9384	4.4858	4.9530	4.6230	5.2268
H4	1.0926	1.7697	1.7687		2.1687	2.5161	3.0761	2.9384	4.4858	4.6230	4.9530	5.2268
C5	1.5212	2.1586	2.1687	2.1687		1.0940	1.0940	1.8132	2.7670	2.9614	2.9614	3.7317
H6	2.1639	2.5028	3.0761	2.5161	1.0940		1.7705	2.4003	2.9042	2.6771	3.2141	3.9138
H7	2.1639	2.5028	2.5161	3.0761	1.0940	1.7705		2.4003	2.9042	3.2141	2.6771	3.9138
S8	2.7362	3.7144	2.9384	2.9384	1.8132	2.4003	2.4003		1.8038	2.4229	2.4229	2.3662
C9	4.1541	4.9251	4.4858	4.4858	2.7670	2.9042	2.9042	1.8038		1.0921	1.0921	1.0908
H10	4.3920	5.0387	4.9530	4.6230	2.9614	2.6771	3.2141	2.4229	1.0921		1.7866	1.7746
H11	4.3920	5.0387	4.6230	4.9530	2.9614	3.2141	2.6771	2.4229	1.0921	1.7866		1.7746
H12	5.0045	5.8661	5.2268	5.2268	3.7317	3.9138	3.9138	2.3662	1.0908	1.7746	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.612	C1	C5	H7	110.612
C1	C5	S8	109.980	H2	C1	H3	108.127
H2	C1	H4	108.127	H2	C1	C5	110.247
H3	C1	H4	108.072	H3	C1	C5	111.078
H4	C1	C5	111.078	C5	S8	C9	99.812
H6	C5	H7	108.029	H6	C5	S8	108.775
H7	C5	S8	108.775	S8	C9	H10	111.188
S8	C9	H11	111.188	S8	C9	H12	107.073
H10	C9	H11	109.758	H10	C9	H12	108.770
H11	C9	H12	108.770

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.456
2	H	0.148
3	H	0.161
4	H	0.161
5	C	-0.244
6	H	0.149
7	H	0.149
8	S	-0.105
9	C	-0.465
10	H	0.163
11	H	0.163
12	H	0.175

	x	y	z	Total
	-1.032	-1.349	0.000	1.699
CHELPG
AIM
ESP

	x	y	z
x	8.640	-1.218	0.000
y	-1.218	8.117	0.000
z	0.000	0.000	6.282

<r²>	137.260
(<r²>)^1/2	11.716

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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