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	hartrees
Energy at 0K	-512.086525
Energy at 298.15K	-512.093371
Nuclear repulsion energy	160.316710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3409	3077	2.22
2	A	3351	3025	7.30
3	A	3318	2995	9.52
4	A	3277	2957	12.51
5	A	3256	2939	16.20
6	A	3197	2886	25.31
7	A	1666	1504	8.83
8	A	1657	1496	5.16
9	A	1631	1472	5.65
10	A	1583	1429	6.42
11	A	1499	1353	4.15
12	A	1314	1186	5.60
13	A	1256	1134	21.43
14	A	1236	1115	18.36
15	A	1182	1067	1.15
16	A	1142	1031	3.69
17	A	1051	949	4.53
18	A	1002	905	2.47
19	A	926	836	2.43
20	A	691	624	1.24
21	A	624	563	41.19
22	A	422	381	0.15
23	A	334	302	1.70
24	A	239	216	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.773	-0.299	-0.181
C2	-0.509	0.159	0.516
C3	0.376	1.150	-0.156
S4	1.083	-0.527	-0.056
H5	-1.612	-0.381	-1.249
H6	-2.086	-1.267	0.190
H7	-2.574	0.412	-0.000
H8	-0.580	0.241	1.583
H9	0.099	1.475	-1.140
H10	0.864	1.888	0.449

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5148	2.5922	2.8677	1.0825	1.0830	1.0858	2.1973	2.7514	3.4837
C2	1.5148		1.4885	1.8245	2.1500	2.1510	2.1437	1.0730	2.2002	2.2090
C3	2.5922	1.4885		1.8217	2.7371	3.4673	3.0449	2.1826	1.0725	1.0719
S4	2.8677	1.8245	1.8217		2.9506	3.2633	3.7754	2.4579	2.4789	2.4769
H5	1.0825	2.1500	2.7371	2.9506		1.7550	1.7640	3.0775	2.5268	3.7633
H6	1.0830	2.1510	3.4673	3.2633	1.7550		1.7586	2.5459	3.7497	4.3272
H7	1.0858	2.1437	3.0449	3.7754	1.7640	1.7586		2.5517	3.0941	3.7682
H8	2.1973	1.0730	2.1826	2.4579	3.0775	2.5459	2.5517		3.0653	2.4669
H9	2.7514	2.2002	1.0725	2.4789	2.5268	3.7497	3.0941	3.0653		1.8106
H10	3.4837	2.2090	1.0719	2.4769	3.7633	4.3272	3.7682	2.4669	1.8106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.334	C1	C2	S4	118.062
C1	C2	H8	115.166	C2	C1	H5	110.636
C2	C1	H6	110.685	C2	C1	H7	109.938
C2	C3	S4	66.006	C2	C3	H9	117.514
C2	C3	H10	118.351	C2	S4	C3	48.187
C3	C2	S4	65.807	C3	C2	H8	115.935
S4	C2	H8	113.499	S4	C3	H9	115.406
S4	C3	H10	115.281	H5	C1	H6	108.269
H5	C1	H7	108.884	H6	C1	H7	108.365
H9	C3	H10	115.208

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

using model chemistry: HF/3-21G*

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	CHELPG
1	C	-0.576	-0.161
2	C	-0.411	0.034
3	C	-0.522	-0.246
4	S	0.070	-0.209
5	H	0.224	0.053
6	H	0.223	0.080
7	H	0.213	0.055
8	H	0.266	0.094
9	H	0.254	0.165
10	H	0.258	0.136

	x	y	z	Total
	-1.749	1.450	0.273	2.288
CHELPG	-1.749	1.462	0.326	2.303
AIM
ESP

	x	y	z
x	7.246	-0.665	-0.409
y	-0.665	6.545	-0.091
z	-0.409	-0.091	4.994

<r²>	103.682
(<r²>)^1/2	10.182

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

using model chemistry: HF/3-21G*

States and conformations

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