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	hartrees
Energy at 0K	-514.585714
Energy at 298.15K	-514.592570
HF Energy	-514.585714
Nuclear repulsion energy	160.595885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3407	3061	6.19
2	A	3344	3005	17.23
3	A	3319	2983	18.50
4	A	3292	2958	18.28
5	A	3269	2937	23.81
6	A	3204	2879	36.81
7	A	1644	1477	4.10
8	A	1640	1473	6.44
9	A	1627	1462	3.59
10	A	1572	1413	1.86
11	A	1519	1365	7.14
12	A	1305	1172	3.34
13	A	1285	1155	7.78
14	A	1223	1099	26.58
15	A	1183	1063	7.24
16	A	1126	1012	2.63
17	A	1032	927	2.16
18	A	1010	907	2.39
19	A	955	858	1.61
20	A	708	636	5.35
21	A	661	594	46.07
22	A	414	372	0.17
23	A	328	295	1.80
24	A	245	220	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.778	-0.296	-0.177
C2	-0.508	0.164	0.500
C3	0.379	1.142	-0.152
S4	1.083	-0.527	-0.055
H5	-1.644	-0.366	-1.249
H6	-2.081	-1.269	0.191
H7	-2.581	0.408	0.027
H8	-0.573	0.237	1.572
H9	0.126	1.473	-1.143
H10	0.868	1.883	0.455

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5107	2.5929	2.8731	1.0834	1.0838	1.0871	2.1895	2.7731	3.4856
C2	1.5107		1.4725	1.8212	2.1516	2.1506	2.1399	1.0765	2.1944	2.2021
C3	2.5929	1.4725		1.8143	2.7517	3.4623	3.0547	2.1671	1.0757	1.0751
S4	2.8731	1.8212	1.8143		2.9811	3.2597	3.7822	2.4435	2.4703	2.4722
H5	1.0834	2.1516	2.7517	2.9811		1.7558	1.7628	3.0772	2.5545	3.7780
H6	1.0838	2.1506	3.4623	3.2597	1.7558		1.7580	2.5396	3.7650	4.3249
H7	1.0871	2.1399	3.0547	3.7822	1.7628	1.7580		2.5393	3.1352	3.7754
H8	2.1895	1.0765	2.1671	2.4435	3.0772	2.5396	2.5393		3.0642	2.4559
H9	2.7731	2.1944	1.0757	2.4703	2.5545	3.7650	3.1352	3.0642		1.8098
H10	3.4856	2.2021	1.0751	2.4722	3.7780	4.3249	3.7754	2.4559	1.8098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.722	C1	C2	S4	118.860
C1	C2	H8	114.577	C2	C1	H5	111.008
C2	C1	H6	110.901	C2	C1	H7	109.850
C2	C3	S4	66.353	C2	C3	H9	118.054
C2	C3	H10	118.802	C2	S4	C3	47.785
C3	C2	S4	65.862	C3	C2	H8	115.585
S4	C2	H8	112.410	S4	C3	H9	115.056
S4	C3	H10	115.252	H5	C1	H6	108.221
H5	C1	H7	108.618	H6	C1	H7	108.158
H9	C3	H10	114.589

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

using model chemistry: HF/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	-0.471
2	C	-0.258
3	C	-0.432
4	S	-0.026
5	H	0.183
6	H	0.182
7	H	0.170
8	H	0.221
9	H	0.215
10	H	0.217

	x	y	z	Total
	-1.856	1.583	0.318	2.460
CHELPG	-1.847	1.589	0.363	2.463
AIM	-0.235	0.412	0.092	0.483
ESP	-1.900	1.607	0.370	2.516

	x	y	z
x	7.567	-0.690	-0.353
y	-0.690	6.789	-0.056
z	-0.353	-0.056	5.341

<r²>	103.491
(<r²>)^1/2	10.173

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

using model chemistry: HF/6-31G*

States and conformations

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