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	hartrees
Energy at 0K	-511.909751
Energy at 298.15K	-511.916360
Nuclear repulsion energy	160.108396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3105	1.19
2	A	3102	3047	4.95
3	A	3072	3017	5.77
4	A	3068	3013	4.80
5	A	3055	3000	4.69
6	A	2978	2924	12.04
7	A	1496	1469	13.56
8	A	1479	1452	7.01
9	A	1456	1430	9.69
10	A	1400	1374	19.92
11	A	1349	1325	5.53
12	A	1186	1164	1.88
13	A	1169	1148	4.73
14	A	1091	1072	31.01
15	A	1051	1032	9.84
16	A	1009	991	6.31
17	A	939	922	9.78
18	A	901	885	3.67
19	A	884	868	5.22
20	A	652	641	3.89
21	A	616	605	13.65
22	A	391	384	0.38
23	A	305	300	2.20
24	A	238	234	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.751	-0.307	-0.183
C2	-0.516	0.157	0.523
C3	0.361	1.149	-0.158
S4	1.083	-0.522	-0.056
H5	-1.557	-0.387	-1.267
H6	-2.072	-1.299	0.180
H7	-2.580	0.407	-0.017
H8	-0.589	0.245	1.615
H9	0.053	1.470	-1.161
H10	0.851	1.918	0.449

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.4965	2.5656	2.8449	1.1047	1.1036	1.1068	2.2098	2.7146	3.4812
C2	1.4965		1.4896	1.8308	2.1413	2.1581	2.1488	1.0971	2.2102	2.2304
C3	2.5656	1.4896		1.8232	2.6956	3.4678	3.0366	2.2056	1.0966	1.0950
S4	2.8449	1.8308	1.8232		2.9077	3.2575	3.7793	2.4849	2.4997	2.5017
H5	1.1047	2.1413	2.6956	2.9077		1.7867	1.7996	3.1046	2.4594	3.7486
H6	1.1036	2.1581	3.4678	3.2575	1.7867		1.7911	2.5762	3.7387	4.3543
H7	1.1068	2.1488	3.0366	3.7793	1.7996	1.7911		2.5792	3.0610	3.7779
H8	2.2098	1.0971	2.2056	2.4849	3.1046	2.5762	2.5792		3.1010	2.4965
H9	2.7146	2.2102	1.0966	2.4997	2.4594	3.7387	3.0610	3.1010		1.8517
H10	3.4812	2.2304	1.0950	2.5017	3.7486	4.3543	3.7779	2.4965	1.8517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.450	C1	C2	S4	117.174
C1	C2	H8	116.016	C2	C1	H5	109.905
C2	C1	H6	111.303	C2	C1	H7	110.361
C2	C3	S4	66.207	C2	C3	H9	116.609
C2	C3	H10	118.500	C2	S4	C3	48.115
C3	C2	S4	65.678	C3	C2	H8	116.182
S4	C2	H8	113.774	S4	C3	H9	115.501
S4	C3	H10	115.755	H5	C1	H6	108.019
H5	C1	H7	108.930	H6	C1	H7	108.251
H9	C3	H10	115.313

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

using model chemistry: LSDA/3-21G*

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	-0.627
2	C	-0.382
3	C	-0.530
4	S	0.089
5	H	0.231
6	H	0.235
7	H	0.227
8	H	0.255
9	H	0.249
10	H	0.254

	x	y	z	Total
	-1.666	1.313	0.258	2.137
CHELPG
AIM
ESP

	x	y	z
x	7.508	-0.571	-0.302
y	-0.571	6.564	-0.067
z	-0.302	-0.067	5.204

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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