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	hartrees
Energy at 0K	-476.553003
Energy at 298.15K	-476.557440
HF Energy	-476.415471
Nuclear repulsion energy	100.357071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3150	3016	11.19
2	A₁	1490	1427	3.12
3	A₁	1156	1107	2.89
4	A₁	1045	1000	0.28
5	A₁	643	616	23.47
6	A₂	3238	3101	0.00
7	A₂	1193	1142	0.00
8	A₂	893	856	0.00
9	B₁	3252	3115	5.87
10	B₁	952	912	4.46
11	B₁	834	799	0.32
12	B₂	3146	3013	12.42
13	B₂	1458	1396	0.39
14	B₂	1062	1017	26.60
15	B₂	670	642	0.23

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.875
C2	0.000	0.742	-0.806
C3	0.000	-0.742	-0.806
H4	-0.922	1.260	-1.082
H5	0.922	1.260	-1.082
H6	0.922	-1.260	-1.082
H7	-0.922	-1.260	-1.082

	S1	C2	C3	H4	H5	H6	H7
S1		1.8367	1.8367	2.5030	2.5030	2.5030	2.5030
C2	1.8367		1.4840	1.0929	1.0929	2.2210	2.2210
C3	1.8367	1.4840		2.2210	2.2210	1.0929	1.0929
H4	2.5030	1.0929	2.2210		1.8440	3.1219	2.5192
H5	2.5030	1.0929	2.2210	1.8440		2.5192	3.1219
H6	2.5030	2.2210	1.0929	3.1219	2.5192		1.8440
H7	2.5030	2.2210	1.0929	2.5192	3.1219	1.8440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.174	S1	C2	H4	115.005
S1	C2	H5	115.005	S1	C3	C2	66.174
S1	C3	H6	115.005	S1	C3	H7	115.005
C2	S1	C3	47.652	C2	C3	H6	118.269
C2	C3	H7	118.269	C3	C2	H4	118.269
C3	C2	H5	118.269	H4	C2	H5	115.052
H6	C3	H7	115.052

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B2PLYP/cc-pVDZ

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	-0.113
2	C	-0.079
3	C	-0.079
4	H	0.068
5	H	0.068
6	H	0.068
7	H	0.068

	x	y	z	Total
	0.000	0.000	-1.893	1.893
CHELPG
AIM
ESP

<r²>	57.058
(<r²>)^1/2	7.554

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)