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	hartrees
Energy at 0K	-30.694588
Energy at 298.15K	-30.701136
Nuclear repulsion energy	63.922943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3092	12.20
2	A	3128	3032	28.60
3	A	3103	3008	21.13
4	A	3098	3003	17.48
5	A	3078	2983	24.72
6	A	3008	2916	41.58
7	A	1507	1461	6.63
8	A	1497	1451	4.80
9	A	1486	1441	5.39
10	A	1422	1378	3.78
11	A	1373	1331	9.66
12	A	1183	1146	1.58
13	A	1175	1139	4.69
14	A	1084	1050	22.81
15	A	1054	1022	12.28
16	A	1012	981	3.98
17	A	926	898	3.98
18	A	912	884	2.79
19	A	869	842	2.23
20	A	628	608	11.77
21	A	598	579	18.74
22	A	378	366	0.28
23	A	293	284	1.90
24	A	229	222	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.564	-0.076	-0.161
C2	-0.203	0.059	0.509
C3	0.884	0.855	-0.134
S4	1.208	-0.973	-0.142
H5	-1.461	-0.111	-1.252
H6	-2.074	-0.991	0.164
H7	-2.201	0.782	0.103
H8	-0.225	0.080	1.600
H9	0.687	1.287	-1.116
H10	1.555	1.438	0.496

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5239	2.6198	2.9136	1.0960	1.0966	1.1006	2.2184	2.7994	3.5290
C2	1.5239		1.4933	1.8650	2.1712	2.1736	2.1636	1.0910	2.2226	2.2342
C3	2.6198	1.4933		1.8566	2.7716	3.5000	3.0953	2.1996	1.0900	1.0893
S4	2.9136	1.8650	1.8566		3.0160	3.2963	3.8418	2.4890	2.5154	2.5182
H5	1.0960	2.1712	2.7716	3.0160		1.7760	1.7837	3.1141	2.5664	3.8143
H6	1.0966	2.1736	3.5000	3.2963	1.7760		1.7782	2.5751	3.8012	4.3796
H7	1.1006	2.1636	3.0953	3.8418	1.7837	1.7782		2.5766	3.1750	3.8330
H8	2.2184	1.0910	2.1996	2.4890	3.1141	2.5751	2.5766		3.1082	2.4960
H9	2.7994	2.2226	1.0900	2.5154	2.5664	3.8012	3.1750	3.1082		1.8363
H10	3.5290	2.2342	1.0893	2.5182	3.8143	4.3796	3.8330	2.4960	1.8363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.521	C1	C2	S4	118.234
C1	C2	H8	115.067	C2	C1	H5	110.878
C2	C1	H6	111.036	C2	C1	H7	110.008
C2	C3	S4	66.638	C2	C3	H9	117.876
C2	C3	H10	118.952	C2	S4	C3	47.313
C3	C2	S4	66.049	C3	C2	H8	115.798
S4	C2	H8	112.033	S4	C3	H9	114.717
S4	C3	H10	114.968	H5	C1	H6	108.190
H5	C1	H7	108.586	H6	C1	H7	108.054
H9	C3	H10	114.836

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

using model chemistry: B3LYP/CEP-121G*

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	-0.540
2	C	-0.033
3	C	-0.422
4	S	-0.131
5	H	0.175
6	H	0.180
7	H	0.163
8	H	0.209
9	H	0.200
10	H	0.198

	x	y	z	Total
	-1.340	1.766	0.428	2.258
CHELPG
AIM
ESP

	x	y	z
x	8.633	-0.830	-0.398
y	-0.830	8.169	0.135
z	-0.398	0.135	6.320

<r²>	77.184
(<r²>)^1/2	8.785

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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