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	hartrees
Energy at 0K	-514.502523
Energy at 298.15K	-514.509277
Nuclear repulsion energy	157.062551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3446	3111	2.00
2	A	3372	3045	6.33
3	A	3345	3020	6.19
4	A	3289	2970	16.41
5	A	3260	2944	16.32
6	A	3186	2877	33.24
7	A	1651	1491	10.44
8	A	1647	1487	1.85
9	A	1636	1477	12.18
10	A	1588	1434	5.34
11	A	1539	1389	2.18
12	A	1330	1200	3.32
13	A	1299	1172	7.68
14	A	1230	1110	43.99
15	A	1193	1077	6.30
16	A	1125	1016	2.04
17	A	1043	941	6.43
18	A	990	894	1.98
19	A	958	865	4.92
20	A	620	560	2.18
21	A	554	500	48.78
22	A	428	387	0.47
23	A	316	285	3.28
24	A	235	212	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.780	-0.370	-0.178
C2	-0.559	0.191	0.498
C3	0.280	1.188	-0.160
S4	1.153	-0.512	-0.048
H5	-1.631	-0.461	-1.245
H6	-2.024	-1.350	0.212
H7	-2.630	0.283	-0.002
H8	-0.611	0.245	1.568
H9	0.044	1.475	-1.165
H10	0.758	1.943	0.429

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5042	2.5829	2.9391	1.0821	1.0819	1.0866	2.1892	2.7764	3.4877
C2	1.5042		1.4602	1.9291	2.1481	2.1449	2.1330	1.0726	2.1865	2.1938
C3	2.5829	1.4602		1.9144	2.7475	3.4476	3.0513	2.1613	1.0714	1.0705
S4	2.9391	1.9291	1.9144		3.0307	3.2957	3.8659	2.5090	2.5346	2.5319
H5	1.0821	2.1481	2.7475	3.0307		1.7517	1.7602	3.0749	2.5615	3.7806
H6	1.0819	2.1449	3.4476	3.2957	1.7517		1.7551	2.5252	3.7621	4.3165
H7	1.0866	2.1330	3.0513	3.8659	1.7602	1.7551		2.5584	3.1503	3.7978
H8	2.1892	1.0726	2.1613	2.5090	3.0749	2.5252	2.5584		3.0685	2.4618
H9	2.7764	2.1865	1.0714	2.5346	2.5615	3.7621	3.1503	3.0685		1.8082
H10	3.4877	2.1938	1.0705	2.5319	3.7806	4.3165	3.7978	2.4618	1.8082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.222	C1	C2	S4	117.220
C1	C2	H8	115.310	C2	C1	H5	111.273
C2	C1	H6	111.017	C2	C1	H7	109.782
C2	C3	S4	68.206	C2	C3	H9	118.667
C2	C3	H10	119.399	C2	S4	C3	44.655
C3	C2	S4	67.140	C3	C2	H8	116.316
S4	C2	H8	110.119	S4	C3	H9	113.129
S4	C3	H10	112.972	H5	C1	H6	108.089
H5	C1	H7	108.517	H6	C1	H7	108.066
H9	C3	H10	115.171

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	CHELPG
1	C	-0.431	-0.137
2	C	-0.358	0.098
3	C	-0.469	-0.189
4	S	0.052	-0.312
5	H	0.180	0.055
6	H	0.182	0.070
7	H	0.168	0.045
8	H	0.230	0.088
9	H	0.221	0.151
10	H	0.224	0.131

	x	y	z	Total
	-2.511	1.879	0.353	3.156
CHELPG	-2.506	1.904	0.392	3.172
AIM
ESP

	x	y	z
x	8.063	-1.051	-0.509
y	-1.051	6.988	-0.136
z	-0.509	-0.136	5.078

<r²>	107.295
(<r²>)^1/2	10.358

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-)