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	hartrees
Energy at 0K	-508.544337
Energy at 298.15K	-508.550813
Nuclear repulsion energy	159.461018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3467	3105	0.08
2	A	3466	3104	0.07
3	A	3448	3088	0.11
4	A	3375	3022	1.75
5	A	3327	2979	0.81
6	A	3287	2944	0.47
7	A	1640	1468	5.38
8	A	1631	1461	5.49
9	A	1590	1424	2.78
10	A	1522	1363	4.57
11	A	1461	1308	9.21
12	A	1269	1136	1.17
13	A	1233	1104	5.39
14	A	1187	1063	13.05
15	A	1145	1025	4.73
16	A	1083	969	6.14
17	A	1008	902	4.70
18	A	990	886	1.44
19	A	943	844	2.04
20	A	806	722	4.05
21	A	768	688	0.45
22	A	383	343	0.48
23	A	305	273	0.73
24	A	199	178	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.795	-0.275	-0.185
C2	-0.502	0.130	0.516
C3	0.419	1.140	-0.149
S4	1.079	-0.532	-0.061
H5	-1.640	-0.343	-1.272
H6	-2.150	-1.252	0.180
H7	-2.584	0.470	0.011
H8	-0.613	0.229	1.609
H9	0.113	1.519	-1.135
H10	0.877	1.913	0.486

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5253	2.6279	2.8883	1.1005	1.1016	1.1027	2.2068	2.7863	3.5185
C2	1.5253		1.5198	1.8089	2.1714	2.1767	2.1692	1.1031	2.2436	2.2543
C3	2.6279	1.5198		1.8001	2.7750	3.5255	3.0813	2.2324	1.1003	1.1001
S4	2.8883	1.8089	1.8001		2.9825	3.3169	3.7987	2.4959	2.5089	2.5134
H5	1.1005	2.1714	2.7750	2.9825		1.7875	1.7886	3.1118	2.5611	3.8103
H6	1.1016	2.1767	3.5255	3.3169	1.7875		1.7840	2.5687	3.8118	4.3903
H7	1.1027	2.1692	3.0813	3.7987	1.7886	1.7840		2.5495	3.1132	3.7807
H8	2.2068	1.1031	2.2324	2.4959	3.1118	2.5687	2.5495		3.1182	2.5133
H9	2.7863	2.2436	1.1003	2.5089	2.5611	3.8118	3.1132	3.1182		1.8355
H10	3.5185	2.2543	1.1001	2.5134	3.8103	4.3903	3.7807	2.5133	1.8355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.301	C1	C2	S4	119.814
C1	C2	H8	113.211	C2	C1	H5	110.531
C2	C1	H6	110.882	C2	C1	H7	110.224
C2	C3	S4	65.394	C2	C3	H9	116.905
C2	C3	H10	117.842	C2	S4	C3	49.810
C3	C2	S4	64.797	C3	C2	H8	115.755
S4	C2	H8	115.858	S4	C3	H9	117.735
S4	C3	H10	118.115	H5	C1	H6	108.524
H5	C1	H7	108.551	H6	C1	H7	108.051
H9	C3	H10	113.061

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

using model chemistry: LSDA/STO-3G

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	-0.278
2	C	-0.157
3	C	-0.263
4	S	0.103
5	H	0.099
6	H	0.099
7	H	0.099
8	H	0.099
9	H	0.100
10	H	0.100

	x	y	z	Total
	-0.696	0.491	0.103	0.858
CHELPG
AIM
ESP

	x	y	z
x	3.829	-0.201	-0.364
y	-0.201	3.461	-0.123
z	-0.364	-0.123	2.480

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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