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	hartrees
Energy at 0K	-514.608453
Energy at 298.15K	-514.615304
Nuclear repulsion energy	160.742209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3372	3053	4.51
2	A	3307	2994	16.58
3	A	3281	2971	18.14
4	A	3258	2950	15.27
5	A	3234	2928	21.37
6	A	3166	2866	34.39
7	A	1617	1464	4.43
8	A	1613	1461	5.64
9	A	1600	1449	3.63
10	A	1546	1399	1.92
11	A	1497	1355	8.22
12	A	1290	1168	2.74
13	A	1271	1151	4.99
14	A	1208	1094	22.77
15	A	1165	1055	7.05
16	A	1110	1005	2.38
17	A	1015	919	2.29
18	A	992	899	2.18
19	A	944	855	1.33
20	A	703	636	3.89
21	A	650	589	45.77
22	A	409	371	0.13
23	A	326	295	1.91
24	A	249	226	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.777	-0.294	-0.177
C2	-0.507	0.165	0.499
C3	0.383	1.142	-0.152
S4	1.079	-0.528	-0.055
H5	-1.640	-0.362	-1.250
H6	-2.080	-1.268	0.191
H7	-2.580	0.411	0.028
H8	-0.570	0.238	1.571
H9	0.129	1.472	-1.143
H10	0.875	1.879	0.457

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5095	2.5934	2.8684	1.0839	1.0844	1.0878	2.1893	2.7723	3.4857
C2	1.5095		1.4732	1.8179	2.1492	2.1493	2.1400	1.0765	2.1935	2.2019
C3	2.5934	1.4732		1.8118	2.7495	3.4623	3.0573	2.1668	1.0755	1.0748
S4	2.8684	1.8179	1.8118		2.9748	3.2537	3.7790	2.4398	2.4674	2.4693
H5	1.0839	2.1492	2.7495	2.9748		1.7577	1.7646	3.0760	2.5508	3.7758
H6	1.0844	2.1493	3.4623	3.2537	1.7577		1.7592	2.5394	3.7639	4.3241
H7	1.0878	2.1400	3.0573	3.7790	1.7646	1.7592		2.5400	3.1369	3.7781
H8	2.1893	1.0765	2.1668	2.4398	3.0760	2.5394	2.5400		3.0631	2.4540
H9	2.7723	2.1935	1.0755	2.4674	2.5508	3.7639	3.1369	3.0631		1.8115
H10	3.4857	2.2019	1.0748	2.4693	3.7758	4.3241	3.7781	2.4540	1.8115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.791	C1	C2	S4	118.803
C1	C2	H8	114.652	C2	C1	H5	110.862
C2	C1	H6	110.845	C2	C1	H7	109.891
C2	C3	S4	66.270	C2	C3	H9	117.932
C2	C3	H10	118.736	C2	S4	C3	47.893
C3	C2	S4	65.838	C3	C2	H8	115.505
S4	C2	H8	112.364	S4	C3	H9	115.022
S4	C3	H10	115.218	H5	C1	H6	108.313
H5	C1	H7	108.690	H6	C1	H7	108.163
H9	C3	H10	114.793

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

using model chemistry: HF/6-31G(2df,p)

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	-0.413
2	C	-0.066
3	C	-0.280
4	S	-0.198
5	H	0.155
6	H	0.152
7	H	0.141
8	H	0.164
9	H	0.171
10	H	0.174

	x	y	z	Total
	-1.812	1.531	0.311	2.392
CHELPG
AIM
ESP

	x	y	z
x	7.960	-0.591	-0.268
y	-0.591	7.080	-0.026
z	-0.268	-0.026	5.794

<r²>	103.184
(<r²>)^1/2	10.158

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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