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	hartrees
Energy at 0K	-514.325835
Energy at 298.15K	-514.332365
Nuclear repulsion energy	157.169842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3131	2.37
2	A	3123	3060	6.43
3	A	3094	3032	4.80
4	A	3091	3028	6.59
5	A	3066	3004	6.95
6	A	2978	2917	17.01
7	A	1476	1446	14.23
8	A	1465	1435	3.16
9	A	1451	1422	16.79
10	A	1401	1373	18.14
11	A	1372	1345	3.45
12	A	1211	1186	3.26
13	A	1184	1160	3.06
14	A	1082	1060	32.56
15	A	1053	1032	8.14
16	A	994	974	4.40
17	A	934	915	11.58
18	A	895	877	5.65
19	A	882	864	3.15
20	A	612	600	11.04
21	A	569	558	9.43
22	A	389	381	0.52
23	A	288	283	3.20
24	A	235	231	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.764	-0.361	-0.180
C2	-0.557	0.174	0.509
C3	0.288	1.183	-0.158
S4	1.143	-0.510	-0.050
H5	-1.584	-0.447	-1.266
H6	-2.041	-1.360	0.196
H7	-2.627	0.314	-0.021
H8	-0.617	0.235	1.603
H9	0.016	1.478	-1.178
H10	0.764	1.966	0.439

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.4891	2.5673	2.9131	1.1042	1.1027	1.1075	2.2026	2.7468	3.4912
C2	1.4891		1.4753	1.9159	2.1428	2.1569	2.1412	1.0972	2.2082	2.2276
C3	2.5673	1.4753		1.8992	2.7172	3.4658	3.0445	2.1952	1.0959	1.0942
S4	2.9131	1.9159	1.8992		2.9860	3.3046	3.8588	2.5269	2.5480	2.5517
H5	1.1042	2.1428	2.7172	2.9860		1.7840	1.7939	3.1038	2.5040	3.7735
H6	1.1027	2.1569	3.4658	3.3046	1.7840		1.7863	2.5594	3.7647	4.3576
H7	1.1075	2.1412	3.0445	3.8588	1.7939	1.7863		2.5854	3.1114	3.8002
H8	2.2026	1.0972	2.1952	2.5269	3.1038	2.5594	2.5854		3.1114	2.5019
H9	2.7468	2.2082	1.0959	2.5480	2.5040	3.7647	3.1114	3.1114		1.8471
H10	3.4912	2.2276	1.0942	2.5517	3.7735	4.3576	3.8002	2.5019	1.8471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.003	C1	C2	S4	117.086
C1	C2	H8	115.953	C2	C1	H5	110.563
C2	C1	H6	111.786	C2	C1	H7	110.236
C2	C3	S4	67.850	C2	C3	H9	117.610
C2	C3	H10	119.472	C2	S4	C3	45.496
C3	C2	S4	66.654	C3	C2	H8	116.378
S4	C2	H8	111.055	S4	C3	H9	113.870
S4	C3	H10	114.248	H5	C1	H6	107.878
H5	C1	H7	108.416	H6	C1	H7	107.844
H9	C3	H10	115.007

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

using model chemistry: LSDA/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	C	-0.485
2	C	-0.330
3	C	-0.479
4	S	0.096
5	H	0.186
6	H	0.191
7	H	0.181
8	H	0.213
9	H	0.211
10	H	0.214

	x	y	z	Total
	-2.104	1.531	0.301	2.619
CHELPG
AIM
ESP

	x	y	z
x	8.182	-0.778	-0.336
y	-0.778	6.911	-0.091
z	-0.336	-0.091	5.382

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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