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	hartrees
Energy at 0K	-515.145535
Energy at 298.15K	-515.152240
HF Energy	-514.584816
Nuclear repulsion energy	159.721543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3094	5.41
2	A	3183	3031	15.25
3	A	3163	3012	14.27
4	A	3155	3005	9.59
5	A	3138	2989	15.66
6	A	3064	2918	23.72
7	A	1546	1473	5.59
8	A	1544	1470	5.17
9	A	1531	1458	4.28
10	A	1471	1401	4.15
11	A	1429	1361	5.77
12	A	1235	1176	4.94
13	A	1221	1163	2.72
14	A	1148	1094	19.05
15	A	1110	1057	10.24
16	A	1058	1008	3.57
17	A	969	923	2.52
18	A	959	913	3.21
19	A	916	872	1.93
20	A	671	639	9.74
21	A	646	615	14.63
22	A	396	377	0.20
23	A	311	296	1.30
24	A	239	228	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.783	-0.294	-0.179
C2	-0.511	0.153	0.503
C3	0.385	1.143	-0.147
S4	1.088	-0.528	-0.057
H5	-1.642	-0.380	-1.263
H6	-2.123	-1.267	0.196
H7	-2.579	0.440	0.009
H8	-0.593	0.227	1.588
H9	0.114	1.503	-1.141
H10	0.871	1.908	0.458

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5107	2.6004	2.8829	1.0965	1.0972	1.0992	2.1935	2.7841	3.5070
C2	1.5107		1.4854	1.8258	2.1642	2.1698	2.1458	1.0905	2.2178	2.2352
C3	2.6004	1.4854		1.8147	2.7698	3.4948	3.0501	2.1923	1.0910	1.0907
S4	2.8829	1.8258	1.8147		2.9885	3.3049	3.7934	2.4700	2.4998	2.4993
H5	1.0965	2.1642	2.7698	2.9885		1.7742	1.7802	3.0986	2.5778	3.8100
H6	1.0972	2.1698	3.4948	3.3049	1.7742		1.7768	2.5520	3.8033	4.3724
H7	1.0992	2.1458	3.0501	3.7934	1.7802	1.7768		2.5467	3.1153	3.7767
H8	2.1935	1.0905	2.1923	2.4700	3.0986	2.5520	2.5467		3.0945	2.4994
H9	2.7841	2.2178	1.0910	2.4998	2.5778	3.8033	3.1153	3.0945		1.8150
H10	3.5070	2.2352	1.0907	2.4993	3.8100	4.3724	3.7767	2.4994	1.8150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.439	C1	C2	S4	119.250
C1	C2	H8	113.999	C2	C1	H5	111.221
C2	C1	H6	111.630	C2	C1	H7	109.597
C2	C3	S4	66.313	C2	C3	H9	118.003
C2	C3	H10	119.591	C2	S4	C3	48.161
C3	C2	S4	65.526	C3	C2	H8	115.807
S4	C2	H8	113.344	S4	C3	H9	116.481
S4	C3	H10	116.459	H5	C1	H6	107.951
H5	C1	H7	108.339	H6	C1	H7	107.987
H9	C3	H10	112.596

All results from a given calculation for C₃H₆S (Thiirane, methyl-)

using model chemistry: QCISD/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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All results from a given calculation for C3H6S (Thiirane, methyl-)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₃H₆S (Thiirane, methyl-)