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	hartrees
Energy at 0K	-514.638313
Energy at 298.15K	-514.645183
Nuclear repulsion energy	160.575994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3366	3058	7.16
2	A	3303	3001	17.42
3	A	3275	2975	18.36
4	A	3249	2952	19.53
5	A	3225	2930	25.45
6	A	3161	2871	37.83
7	A	1620	1472	3.92
8	A	1613	1465	7.30
9	A	1599	1453	5.33
10	A	1548	1406	2.01
11	A	1499	1362	6.97
12	A	1291	1173	3.40
13	A	1275	1158	6.97
14	A	1209	1098	28.40
15	A	1166	1059	9.02
16	A	1114	1012	3.66
17	A	1021	928	3.73
18	A	999	908	2.53
19	A	946	860	1.61
20	A	697	634	5.33
21	A	652	592	48.52
22	A	413	375	0.17
23	A	326	296	1.61
24	A	250	228	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.776	-0.298	-0.177
C2	-0.509	0.166	0.500
C3	0.375	1.144	-0.152
S4	1.084	-0.526	-0.055
H5	-1.641	-0.363	-1.250
H6	-2.072	-1.276	0.188
H7	-2.584	0.401	0.031
H8	-0.569	0.236	1.572
H9	0.122	1.470	-1.146
H10	0.867	1.881	0.455

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5094	2.5902	2.8715	1.0839	1.0844	1.0879	2.1914	2.7696	3.4837
C2	1.5094		1.4711	1.8235	2.1498	2.1486	2.1394	1.0764	2.1927	2.1995
C3	2.5902	1.4711		1.8172	2.7458	3.4581	3.0560	2.1658	1.0758	1.0745
S4	2.8715	1.8235	1.8172		2.9793	3.2521	3.7836	2.4412	2.4698	2.4707
H5	1.0839	2.1498	2.7458	2.9793		1.7571	1.7645	3.0779	2.5453	3.7727
H6	1.0844	2.1486	3.4581	3.2521	1.7571		1.7601	2.5414	3.7593	4.3212
H7	1.0879	2.1394	3.0560	3.7836	1.7645	1.7601		2.5422	3.1384	3.7786
H8	2.1914	1.0764	2.1658	2.4412	3.0779	2.5414	2.5422		3.0644	2.4528
H9	2.7696	2.1927	1.0758	2.4698	2.5453	3.7593	3.1384	3.0644		1.8134
H10	3.4837	2.1995	1.0745	2.4707	3.7727	4.3212	3.7786	2.4528	1.8134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.694	C1	C2	S4	118.686
C1	C2	H8	114.847	C2	C1	H5	110.929
C2	C1	H6	110.802	C2	C1	H7	109.854
C2	C3	S4	66.389	C2	C3	H9	118.005
C2	C3	H10	118.716	C2	S4	C3	47.666
C3	C2	S4	65.944	C3	C2	H8	115.588
S4	C2	H8	112.080	S4	C3	H9	114.800
S4	C3	H10	114.946	H5	C1	H6	108.269
H5	C1	H7	108.672	H6	C1	H7	108.238
H9	C3	H10	114.981

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

using model chemistry: HF/6-311G**

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	-0.167
2	C	-0.296
3	C	-0.246
4	S	-0.043
5	H	0.105
6	H	0.108
7	H	0.097
8	H	0.148
9	H	0.145
10	H	0.150

	x	y	z	Total
	-1.935	1.603	0.315	2.532
CHELPG
AIM
ESP

	x	y	z
x	8.193	-0.779	-0.379
y	-0.779	7.208	-0.072
z	-0.379	-0.072	5.525

<r²>	103.651
(<r²>)^1/2	10.181

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

using model chemistry: HF/6-311G**

States and conformations

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