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	hartrees
Energy at 0K	-476.709779
Energy at 298.15K	-476.714264
HF Energy	-476.709779
Nuclear repulsion energy	101.365496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3004	8.04
2	A₁	1517	1442	4.33
3	A₁	1174	1116	2.59
4	A₁	1059	1006	0.64
5	A₁	672	639	24.88
6	A₂	3247	3086	0.00
7	A₂	1194	1135	0.00
8	A₂	908	863	0.00
9	B₁	3259	3097	3.25
10	B₁	974	926	4.77
11	B₁	830	789	0.63
12	B₂	3159	3003	8.05
13	B₂	1484	1410	0.42
14	B₂	1086	1032	37.05
15	B₂	732	696	0.50

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.862
C2	0.000	0.741	-0.792
C3	0.000	-0.741	-0.792
H4	-0.915	1.251	-1.072
H5	0.915	1.251	-1.072
H6	0.915	-1.251	-1.072
H7	-0.915	-1.251	-1.072

	S1	C2	C3	H4	H5	H6	H7
S1		1.8129	1.8129	2.4790	2.4790	2.4790	2.4790
C2	1.8129		1.4810	1.0848	1.0848	2.2097	2.2097
C3	1.8129	1.4810		2.2097	2.2097	1.0848	1.0848
H4	2.4790	1.0848	2.2097		1.8306	3.1006	2.5025
H5	2.4790	1.0848	2.2097	1.8306		2.5025	3.1006
H6	2.4790	2.2097	1.0848	3.1006	2.5025		1.8306
H7	2.4790	2.2097	1.0848	2.5025	3.1006	1.8306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.892	S1	C2	H4	115.312
S1	C2	H5	115.312	S1	C3	C2	65.892
S1	C3	H6	115.312	S1	C3	H7	115.312
C2	S1	C3	48.216	C2	C3	H6	118.086
C2	C3	H7	118.086	C3	C2	H4	118.086
C3	C2	H5	118.086	H4	C2	H5	115.078
H6	C3	H7	115.078

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	S	0.010
2	C	-0.350
3	C	-0.350
4	H	0.173
5	H	0.173
6	H	0.173
7	H	0.173

	x	y	z	Total
	0.000	0.000	-2.068	2.068
CHELPG
AIM
ESP

<r²>	56.116
(<r²>)^1/2	7.491

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)