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	hartrees
Energy at 0K	-516.037219
Energy at 298.15K	-516.043756
HF Energy	-516.037219
Nuclear repulsion energy	158.936606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3103	7.67
2	A	3096	3042	27.21
3	A	3076	3023	9.80
4	A	3068	3015	19.85
5	A	3054	3001	17.49
6	A	2978	2927	39.29
7	A	1473	1448	8.26
8	A	1468	1443	4.76
9	A	1455	1430	5.39
10	A	1389	1365	5.34
11	A	1355	1331	9.36
12	A	1174	1154	3.87
13	A	1164	1144	1.53
14	A	1070	1052	22.61
15	A	1042	1024	8.84
16	A	1000	983	3.58
17	A	917	901	4.38
18	A	909	894	2.80
19	A	866	851	2.84
20	A	629	619	6.72
21	A	593	583	20.47
22	A	385	379	0.32
23	A	295	290	1.85
24	A	226	222	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.786	-0.306	-0.179
C2	-0.520	0.164	0.505
C3	0.371	1.157	-0.153
S4	1.098	-0.529	-0.055
H5	-1.640	-0.373	-1.265
H6	-2.090	-1.295	0.188
H7	-2.606	0.402	0.023
H8	-0.584	0.234	1.594
H9	0.106	1.486	-1.160
H10	0.862	1.913	0.461

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5144	2.6061	2.8948	1.0976	1.0978	1.1016	2.2093	2.7841	3.5140
C2	1.5144		1.4869	1.8465	2.1624	2.1671	2.1541	1.0933	2.2158	2.2294
C3	2.6061	1.4869		1.8378	2.7600	3.4902	3.0758	2.1946	1.0919	1.0912
S4	2.8948	1.8465	1.8378		2.9965	3.2873	3.8191	2.4762	2.5023	2.5066
H5	1.0976	2.1624	2.7600	2.9965		1.7785	1.7866	3.1076	2.5519	3.8031
H6	1.0978	2.1671	3.4902	3.2873	1.7785		1.7811	2.5658	3.7908	4.3683
H7	1.1016	2.1541	3.0758	3.8191	1.7866	1.7811		2.5658	3.1506	3.8083
H8	2.2093	1.0933	2.1946	2.4762	3.1076	2.5658	2.5658		3.1029	2.4893
H9	2.7841	2.2158	1.0919	2.5023	2.5519	3.7908	3.1506	3.1029		1.8389
H10	3.5140	2.2294	1.0912	2.5066	3.8031	4.3683	3.8083	2.4893	1.8389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.708	C1	C2	S4	119.229
C1	C2	H8	113.759	C2	C1	H5	111.550
C2	C1	H6	111.706	C2	C1	H7	109.579
C2	C3	S4	66.506	C2	C3	H9	118.095
C2	C3	H10	119.679	C2	S4	C3	48.070
C3	C2	S4	65.424	C3	C2	H8	115.998
S4	C2	H8	113.317	S4	C3	H9	116.515
S4	C3	H10	116.512	H5	C1	H6	107.864
H5	C1	H7	108.209	H6	C1	H7	107.793
H9	C3	H10	112.338

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

using model chemistry: B97D3/6-31+G**

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	-0.521
2	C	-0.029
3	C	-0.428
4	S	-0.064
5	H	0.164
6	H	0.166
7	H	0.158
8	H	0.184
9	H	0.184
10	H	0.187

	x	y	z	Total
	-1.745	1.412	0.285	2.263
CHELPG
AIM
ESP

	x	y	z
x	9.305	-0.607	-0.147
y	-0.607	7.965	0.084
z	-0.147	0.084	6.873

<r²>	105.034
(<r²>)^1/2	10.249

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

using model chemistry: B97D3/6-31+G**

States and conformations

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