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	hartrees
Energy at 0K	-516.089066
Energy at 298.15K	-516.095698
Nuclear repulsion energy	160.335828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3085	3.88
2	A	3146	3025	15.59
3	A	3120	3000	21.84
4	A	3120	3000	2.24
5	A	3098	2979	12.37
6	A	3029	2913	26.74
7	A	1489	1432	5.97
8	A	1483	1426	4.49
9	A	1470	1413	6.78
10	A	1409	1355	6.41
11	A	1378	1325	6.41
12	A	1197	1151	2.08
13	A	1186	1140	1.43
14	A	1094	1052	18.84
15	A	1059	1018	5.45
16	A	1016	977	3.30
17	A	936	900	3.89
18	A	921	885	2.43
19	A	888	854	2.17
20	A	664	638	6.95
21	A	626	602	18.03
22	A	382	367	0.14
23	A	300	288	1.95
24	A	229	220	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.773	-0.297	-0.177
C2	-0.514	0.164	0.501
C3	0.378	1.145	-0.152
S4	1.084	-0.527	-0.055
H5	-1.628	-0.370	-1.255
H6	-2.082	-1.276	0.191
H7	-2.587	0.408	0.018
H8	-0.574	0.236	1.582
H9	0.118	1.474	-1.152
H10	0.871	1.890	0.460

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5022	2.5895	2.8683	1.0906	1.0907	1.0943	2.1945	2.7678	3.4903
C2	1.5022		1.4775	1.8275	2.1469	2.1518	2.1419	1.0852	2.2009	2.2135
C3	2.5895	1.4775		1.8173	2.7449	3.4686	3.0597	2.1769	1.0840	1.0833
S4	2.8683	1.8275	1.8173		2.9695	3.2624	3.7883	2.4509	2.4778	2.4805
H5	1.0906	2.1469	2.7449	2.9695		1.7661	1.7740	3.0868	2.5410	3.7810
H6	1.0907	2.1518	3.4686	3.2624	1.7661		1.7666	2.5489	3.7689	4.3385
H7	1.0943	2.1419	3.0597	3.7883	1.7740	1.7666		2.5549	3.1337	3.7884
H8	2.1945	1.0852	2.1769	2.4509	3.0868	2.5489	2.5549		3.0796	2.4667
H9	2.7678	2.2009	1.0840	2.4778	2.5410	3.7689	3.1337	3.0796		1.8272
H10	3.4903	2.2135	1.0833	2.4805	3.7810	4.3385	3.7884	2.4667	1.8272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.696	C1	C2	S4	118.635
C1	C2	H8	115.067	C2	C1	H5	110.798
C2	C1	H6	111.183	C2	C1	H7	110.171
C2	C3	S4	66.445	C2	C3	H9	117.638
C2	C3	H10	118.815	C2	S4	C3	47.827
C3	C2	S4	65.727	C3	C2	H8	115.452
S4	C2	H8	112.059	S4	C3	H9	114.946
S4	C3	H10	115.198	H5	C1	H6	108.126
H5	C1	H7	108.568	H6	C1	H7	107.896
H9	C3	H10	114.926

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.250
2	C	-0.079
3	C	-0.165
4	S	-0.160
5	H	0.099
6	H	0.103
7	H	0.093
8	H	0.124
9	H	0.115
10	H	0.119

	x	y	z	Total
	-1.625	1.313	0.270	2.107
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	103.312
(<r²>)^1/2	10.164

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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