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	hartrees
Energy at 0K	-516.056536
Energy at 298.15K	-516.063195
HF Energy	-516.056536
Nuclear repulsion energy	159.822487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	3098	3.27
2	A	3182	3031	15.37
3	A	3159	3009	22.17
4	A	3158	3008	2.70
5	A	3140	2991	13.54
6	A	3059	2914	29.00
7	A	1506	1435	8.46
8	A	1504	1433	5.36
9	A	1488	1418	8.02
10	A	1436	1368	6.48
11	A	1390	1324	5.69
12	A	1206	1149	3.84
13	A	1196	1140	2.59
14	A	1111	1059	24.24
15	A	1075	1024	9.01
16	A	1031	983	3.67
17	A	946	901	4.35
18	A	929	885	2.07
19	A	897	855	2.43
20	A	670	639	8.64
21	A	632	602	23.30
22	A	394	375	0.25
23	A	309	295	1.60
24	A	218	207	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.781	-0.295	-0.179
C2	-0.512	0.155	0.502
C3	0.383	1.142	-0.148
S4	1.088	-0.527	-0.056
H5	-1.645	-0.385	-1.261
H6	-2.119	-1.264	0.200
H7	-2.575	0.437	0.009
H8	-0.595	0.228	1.585
H9	0.115	1.501	-1.140
H10	0.870	1.905	0.456

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5079	2.5972	2.8806	1.0941	1.0943	1.0964	2.1885	2.7824	3.5024
C2	1.5079		1.4826	1.8268	2.1638	2.1646	2.1396	1.0884	2.2142	2.2310
C3	2.5972	1.4826		1.8136	2.7719	3.4884	3.0449	2.1890	1.0890	1.0884
S4	2.8806	1.8268	1.8136		2.9903	3.3008	3.7883	2.4688	2.4970	2.4954
H5	1.0941	2.1638	2.7719	2.9903		1.7695	1.7755	3.0946	2.5826	3.8101
H6	1.0943	2.1646	3.4884	3.3008	1.7695		1.7714	2.5431	3.7989	4.3638
H7	1.0964	2.1396	3.0449	3.7883	1.7755	1.7714		2.5392	3.1124	3.7710
H8	2.1885	1.0884	2.1890	2.4688	3.0946	2.5431	2.5392		3.0899	2.4963
H9	2.7824	2.2142	1.0890	2.4970	2.5826	3.7989	3.1124	3.0899		1.8111
H10	3.5024	2.2310	1.0884	2.4954	3.8101	4.3638	3.7710	2.4963	1.8111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.563	C1	C2	S4	119.189
C1	C2	H8	113.923	C2	C1	H5	111.532
C2	C1	H6	111.584	C2	C1	H7	109.465
C2	C3	S4	66.432	C2	C3	H9	118.055
C2	C3	H10	119.611	C2	S4	C3	48.064
C3	C2	S4	65.504	C3	C2	H8	115.892
S4	C2	H8	113.311	S4	C3	H9	116.457
S4	C3	H10	116.367	H5	C1	H6	107.918
H5	C1	H7	108.297	H6	C1	H7	107.919
H9	C3	H10	112.563

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.538
2	C	-0.070
3	C	-0.402
4	S	-0.068
5	H	0.168
6	H	0.172
7	H	0.164
8	H	0.193
9	H	0.190
10	H	0.193

	x	y	z	Total
	-1.787	1.461	0.307	2.329
CHELPG
AIM
ESP

	x	y	z
x	8.767	-0.615	-0.185
y	-0.615	7.675	0.051
z	-0.185	0.051	6.595

<r²>	104.008
(<r²>)^1/2	10.198

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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