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	hartrees
Energy at 0K	-476.801818
Energy at 298.15K	-476.806285
HF Energy	-476.801818
Nuclear repulsion energy	101.214691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3027	15.80
2	A₁	1485	1422	2.09
3	A₁	1169	1120	1.52
4	A₁	1035	992	0.67
5	A₁	667	639	24.52
6	A₂	3251	3114	0.00
7	A₂	1182	1133	0.00
8	A₂	895	857	0.00
9	B₁	3264	3127	3.00
10	B₁	955	915	3.00
11	B₁	826	791	0.62
12	B₂	3157	3024	11.14
13	B₂	1452	1391	1.00
14	B₂	1054	1010	21.88
15	B₂	703	673	0.37

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.864
C2	0.000	0.739	-0.796
C3	0.000	-0.739	-0.796
H4	-0.919	1.253	-1.070
H5	0.919	1.253	-1.070
H6	0.919	-1.253	-1.070
H7	-0.919	-1.253	-1.070

	S1	C2	C3	H4	H5	H6	H7
S1		1.8174	1.8174	2.4806	2.4806	2.4806	2.4806
C2	1.8174		1.4776	1.0875	1.0875	2.2102	2.2102
C3	1.8174	1.4776		2.2102	2.2102	1.0875	1.0875
H4	2.4806	1.0875	2.2102		1.8372	3.1069	2.5054
H5	2.4806	1.0875	2.2102	1.8372		2.5054	3.1069
H6	2.4806	2.2102	1.0875	3.1069	2.5054		1.8372
H7	2.4806	2.2102	1.0875	2.5054	3.1069	1.8372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.014	S1	C2	H4	114.951
S1	C2	H5	114.951	S1	C3	C2	66.014
S1	C3	H6	114.951	S1	C3	H7	114.951
C2	S1	C3	47.973	C2	C3	H6	118.200
C2	C3	H7	118.200	C3	C2	H4	118.200
C3	C2	H5	118.200	H4	C2	H5	115.273
H6	C3	H7	115.273

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B1B95/aug-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	0.080
2	C	0.785
3	C	0.785
4	H	-0.412
5	H	-0.412
6	H	-0.412
7	H	-0.412

	x	y	z	Total
	0.000	0.000	-1.962	1.962
CHELPG
AIM
ESP

<r²>	56.382
(<r²>)^1/2	7.509

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)