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	hartrees
Energy at 0K	-514.388109
Energy at 298.15K	-514.394683
Nuclear repulsion energy	160.488051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3093	2.30
2	A	3091	3033	12.39
3	A	3077	3020	4.75
4	A	3063	3006	12.89
5	A	3062	3004	1.60
6	A	2982	2927	17.10
7	A	1457	1429	7.57
8	A	1452	1424	8.15
9	A	1434	1407	8.88
10	A	1384	1358	9.97
11	A	1343	1317	5.65
12	A	1191	1169	3.75
13	A	1159	1138	1.91
14	A	1063	1043	21.97
15	A	1029	1010	10.09
16	A	991	972	6.34
17	A	919	902	7.96
18	A	905	888	2.64
19	A	879	862	3.39
20	A	673	660	9.78
21	A	635	623	10.31
22	A	379	372	0.37
23	A	297	291	2.14
24	A	241	237	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.756	-0.301	-0.177
C2	-0.514	0.159	0.508
C3	0.366	1.142	-0.153
S4	1.082	-0.522	-0.055
H5	-1.593	-0.365	-1.267
H6	-2.071	-1.297	0.176
H7	-2.587	0.404	0.013
H8	-0.580	0.236	1.603
H9	0.082	1.472	-1.161
H10	0.858	1.909	0.457

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.4918	2.5670	2.8496	1.1038	1.1026	1.1061	2.2005	2.7369	3.4824
C2	1.4918		1.4758	1.8242	2.1422	2.1574	2.1453	1.0994	2.2056	2.2248
C3	2.5670	1.4758		1.8138	2.7109	3.4637	3.0483	2.1903	1.0984	1.0969
S4	2.8496	1.8242	1.8138		2.9406	3.2549	3.7845	2.4669	2.4898	2.4949
H5	1.1038	2.1422	2.7109	2.9406		1.7835	1.7938	3.1021	2.4875	3.7618
H6	1.1026	2.1574	3.4637	3.2549	1.7835		1.7857	2.5711	3.7536	4.3522
H7	1.1061	2.1453	3.0483	3.7845	1.7938	1.7857		2.5658	3.1046	3.7856
H8	2.2005	1.0994	2.1903	2.4669	3.1021	2.5711	2.5658		3.0988	2.4859
H9	2.7369	2.2056	1.0984	2.4898	2.4875	3.7536	3.1046	3.0988		1.8474
H10	3.4824	2.2248	1.0969	2.4949	3.7618	4.3522	3.7856	2.4859	1.8474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.770	C1	C2	S4	118.141
C1	C2	H8	115.421	C2	C1	H5	110.348
C2	C1	H6	111.640	C2	C1	H7	110.451
C2	C3	S4	66.438	C2	C3	H9	117.171
C2	C3	H10	118.984	C2	S4	C3	47.862
C3	C2	S4	65.700	C3	C2	H8	115.770
S4	C2	H8	112.721	S4	C3	H9	115.297
S4	C3	H10	115.788	H5	C1	H6	107.869
H5	C1	H7	108.530	H6	C1	H7	107.894
H9	C3	H10	114.604

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	-0.534
2	C	-0.217
3	C	-0.444
4	S	-0.008
5	H	0.192
6	H	0.195
7	H	0.185
8	H	0.208
9	H	0.209
10	H	0.213

	x	y	z	Total
	-1.713	1.382	0.293	2.220
CHELPG
AIM
ESP

	x	y	z
x	8.012	-0.569	-0.251
y	-0.569	6.939	-0.041
z	-0.251	-0.041	5.648

<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-)