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	hartrees
Energy at 0K	-516.182553
Energy at 298.15K	-516.189160
Nuclear repulsion energy	159.624273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3093	4.92
2	A	3138	3034	16.17
3	A	3115	3011	17.50
4	A	3105	3001	9.92
5	A	3081	2978	14.45
6	A	3019	2918	28.87
7	A	1498	1448	5.94
8	A	1492	1442	3.82
9	A	1480	1430	5.94
10	A	1417	1370	4.88
11	A	1386	1339	7.30
12	A	1192	1152	1.21
13	A	1190	1151	2.70
14	A	1098	1061	19.95
15	A	1063	1028	5.62
16	A	1019	985	2.57
17	A	938	906	3.86
18	A	921	890	1.96
19	A	882	852	2.64
20	A	636	615	6.27
21	A	599	579	20.33
22	A	387	374	0.15
23	A	299	289	2.02
24	A	228	220	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.779	-0.307	-0.177
C2	-0.520	0.167	0.500
C3	0.366	1.153	-0.153
S4	1.095	-0.526	-0.054
H5	-1.638	-0.378	-1.255
H6	-2.078	-1.288	0.192
H7	-2.598	0.391	0.021
H8	-0.581	0.236	1.579
H9	0.110	1.478	-1.153
H10	0.856	1.900	0.457

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5064	2.5952	2.8857	1.0896	1.0899	1.0938	2.1948	2.7760	3.4954
C2	1.5064		1.4771	1.8430	2.1514	2.1545	2.1443	1.0836	2.2011	2.2130
C3	2.5952	1.4771		1.8330	2.7529	3.4717	3.0659	2.1764	1.0825	1.0818
S4	2.8857	1.8430	1.8330		2.9898	3.2732	3.8064	2.4613	2.4890	2.4912
H5	1.0896	2.1514	2.7529	2.9898		1.7649	1.7724	3.0874	2.5517	3.7875
H6	1.0899	2.1545	3.4717	3.2732	1.7649		1.7653	2.5481	3.7744	4.3412
H7	1.0938	2.1443	3.0659	3.8064	1.7724	1.7653		2.5538	3.1455	3.7947
H8	2.1948	1.0836	2.1764	2.4613	3.0874	2.5481	2.5538		3.0796	2.4682
H9	2.7760	2.2011	1.0825	2.4890	2.5517	3.7744	3.1455	3.0796		1.8240
H10	3.4954	2.2130	1.0818	2.4912	3.7875	4.3412	3.7947	2.4682	1.8240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.878	C1	C2	S4	118.640
C1	C2	H8	114.889	C2	C1	H5	110.919
C2	C1	H6	111.152	C2	C1	H7	110.099
C2	C3	S4	66.663	C2	C3	H9	117.787
C2	C3	H10	118.914	C2	S4	C3	47.385
C3	C2	S4	65.953	C3	C2	H8	115.550
S4	C2	H8	111.858	S4	C3	H9	114.777
S4	C3	H10	114.998	H5	C1	H6	108.146
H5	C1	H7	108.543	H6	C1	H7	107.882
H9	C3	H10	114.868

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

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	C	-0.275	-0.249
2	C	-0.053	0.103
3	C	-0.183	-0.275
4	S	-0.161	-0.197
5	H	0.102	0.071
6	H	0.107	0.095
7	H	0.097	0.079
8	H	0.128	0.072
9	H	0.116	0.163
10	H	0.122	0.138

	x	y	z	Total
	-1.636	1.316	0.276	2.117
CHELPG
AIM
ESP	-1.693	1.348	0.323	2.188

	x	y	z
x	9.085	-0.568	-0.262
y	-0.568	7.880	-0.040
z	-0.262	-0.040	6.398

<r²>	104.326
(<r²>)^1/2	10.214

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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