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	hartrees
Energy at 0K	-516.113602
Energy at 298.15K	-516.120246
Nuclear repulsion energy	159.774533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3108	2.95
2	A	3179	3046	14.84
3	A	3155	3023	9.42
4	A	3145	3013	13.96
5	A	3132	3001	12.30
6	A	3050	2923	27.71
7	A	1481	1420	3.98
8	A	1473	1412	8.15
9	A	1456	1395	6.37
10	A	1407	1348	6.82
11	A	1369	1312	5.27
12	A	1205	1155	2.00
13	A	1185	1135	1.23
14	A	1086	1040	17.61
15	A	1054	1010	5.61
16	A	1010	968	3.39
17	A	934	895	3.92
18	A	920	882	2.30
19	A	891	854	1.99
20	A	666	638	10.33
21	A	631	604	17.05
22	A	386	370	0.14
23	A	303	290	1.98
24	A	230	220	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.774	-0.302	-0.178
C2	-0.518	0.169	0.502
C3	0.374	1.151	-0.154
S4	1.087	-0.529	-0.054
H5	-1.622	-0.377	-1.261
H6	-2.079	-1.287	0.196
H7	-2.594	0.405	0.015
H8	-0.577	0.240	1.590
H9	0.115	1.477	-1.161
H10	0.874	1.898	0.461

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5039	2.5933	2.8727	1.0961	1.0963	1.0999	2.2026	2.7752	3.5019
C2	1.5039		1.4796	1.8367	2.1510	2.1559	2.1453	1.0915	2.2087	2.2205
C3	2.5933	1.4796		1.8273	2.7472	3.4753	3.0653	2.1848	1.0903	1.0894
S4	2.8727	1.8367	1.8273		2.9699	3.2646	3.7985	2.4621	2.4888	2.4905
H5	1.0961	2.1510	2.7472	2.9699		1.7770	1.7847	3.0985	2.5435	3.7917
H6	1.0963	2.1559	3.4753	3.2646	1.7770		1.7774	2.5547	3.7807	4.3512
H7	1.0999	2.1453	3.0653	3.7985	1.7847	1.7774		2.5642	3.1426	3.8026
H8	2.2026	1.0915	2.1848	2.4621	3.0985	2.5547	2.5642		3.0948	2.4763
H9	2.7752	2.2087	1.0903	2.4888	2.5435	3.7807	3.1426	3.0948		1.8395
H10	3.5019	2.2205	1.0894	2.4905	3.7917	4.3512	3.8026	2.4763	1.8395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.731	C1	C2	S4	118.274
C1	C2	H8	115.208	C2	C1	H5	110.664
C2	C1	H6	111.040	C2	C1	H7	109.988
C2	C3	S4	66.518	C2	C3	H9	117.716
C2	C3	H10	118.831	C2	S4	C3	47.633
C3	C2	S4	65.849	C3	C2	H8	115.547
S4	C2	H8	111.924	S4	C3	H9	114.729
S4	C3	H10	114.907	H5	C1	H6	108.292
H5	C1	H7	108.727	H6	C1	H7	108.051
H9	C3	H10	115.113

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.269
2	C	0.379
3	C	0.715
4	S	0.049
5	H	-0.142
6	H	-0.057
7	H	-0.040
8	H	-0.436
9	H	-0.377
10	H	-0.362

	x	y	z	Total
	-1.701	1.367	0.277	2.200
CHELPG
AIM
ESP

	x	y	z
x	9.710	-0.541	-0.122
y	-0.541	8.451	0.066
z	-0.122	0.066	7.310

<r²>	103.927
(<r²>)^1/2	10.194

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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