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	hartrees
Energy at 0K	-476.734068
Energy at 298.15K	-476.738386
HF Energy	-476.734068
Nuclear repulsion energy	99.151514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3032	3037	13.92
2	A₁	1427	1429	3.82
3	A₁	1107	1109	3.10
4	A₁	999	1000	0.04
5	A₁	597	598	22.05
6	A₂	3114	3119	0.00
7	A₂	1148	1150	0.00
8	A₂	850	852	0.00
9	B₁	3129	3134	11.20
10	B₁	904	906	4.94
11	B₁	804	805	0.28
12	B₂	3032	3036	17.73
13	B₂	1401	1404	0.10
14	B₂	1010	1012	24.24
15	B₂	611	612	0.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.889
C2	0.000	0.746	-0.821
C3	0.000	-0.746	-0.821
H4	-0.928	1.272	-1.094
H5	0.928	1.272	-1.094
H6	0.928	-1.272	-1.094
H7	-0.928	-1.272	-1.094

	S1	C2	C3	H4	H5	H6	H7
S1		1.8652	1.8652	2.5319	2.5319	2.5319	2.5319
C2	1.8652		1.4917	1.1011	1.1011	2.2375	2.2375
C3	1.8652	1.4917		2.2375	2.2375	1.1011	1.1011
H4	2.5319	1.1011	2.2375		1.8561	3.1486	2.5433
H5	2.5319	1.1011	2.2375	1.8561		2.5433	3.1486
H6	2.5319	2.2375	1.1011	3.1486	2.5433		1.8561
H7	2.5319	2.2375	1.1011	2.5433	3.1486	1.8561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.430	S1	C2	H4	114.737
S1	C2	H5	114.737	S1	C3	C2	66.430
S1	C3	H6	114.737	S1	C3	H7	114.737
C2	S1	C3	47.139	C2	C3	H6	118.524
C2	C3	H7	118.524	C3	C2	H4	118.524
C3	C2	H5	118.524	H4	C2	H5	114.880
H6	C3	H7	114.880

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: BLYP/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	-0.117
2	C	-0.031
3	C	-0.031
4	H	0.045
5	H	0.045
6	H	0.045
7	H	0.045

	x	y	z	Total
	0.000	0.000	-1.838	1.838
CHELPG
AIM
ESP

<r²>	58.048
(<r²>)^1/2	7.619

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)