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	hartrees
Energy at 0K	-516.045497
Energy at 298.15K	-516.052022
Nuclear repulsion energy	155.631481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	3141	5.13
2	A	3192	3071	9.85
3	A	3168	3047	7.33
4	A	3142	3022	12.98
5	A	3113	2994	14.43
6	A	3035	2920	27.31
7	A	1540	1482	9.55
8	A	1530	1472	2.72
9	A	1520	1462	9.65
10	A	1463	1407	6.32
11	A	1420	1366	4.69
12	A	1223	1177	2.47
13	A	1218	1172	4.45
14	A	1119	1077	30.64
15	A	1091	1049	8.84
16	A	1029	990	2.11
17	A	960	923	7.96
18	A	908	874	2.67
19	A	896	862	5.07
20	A	575	553	9.45
21	A	539	518	17.76
22	A	398	383	0.44
23	A	288	277	3.07
24	A	224	216	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.791	-0.374	-0.180
C2	-0.568	0.183	0.504
C3	0.279	1.198	-0.159
S4	1.166	-0.513	-0.049
H5	-1.633	-0.466	-1.259
H6	-2.049	-1.363	0.211
H7	-2.650	0.291	-0.010
H8	-0.624	0.238	1.588
H9	0.032	1.490	-1.175
H10	0.750	1.970	0.439

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5085	2.5998	2.9637	1.0944	1.0943	1.0994	2.2053	2.7914	3.5130
C2	1.5085		1.4786	1.9486	2.1595	2.1612	2.1472	1.0868	2.2105	2.2216
C3	2.5998	1.4786		1.9305	2.7630	3.4809	3.0697	2.1885	1.0854	1.0844
S4	2.9637	1.9486	1.9305		3.0499	3.3359	3.9001	2.5388	2.5622	2.5642
H5	1.0944	2.1595	2.7630	3.0499		1.7721	1.7798	3.1013	2.5702	3.8077
H6	1.0943	2.1612	3.4809	3.3359	1.7721		1.7739	2.5472	3.7941	4.3590
H7	1.0994	2.1472	3.0697	3.9001	1.7798	1.7739		2.5809	3.1608	3.8190
H8	2.2053	1.0868	2.1885	2.5388	3.1013	2.5472	2.5809		3.1037	2.4923
H9	2.7914	2.2105	1.0854	2.5622	2.5702	3.7941	3.1608	3.1037		1.8305
H10	3.5130	2.2216	1.0844	2.5642	3.8077	4.3590	3.8190	2.4923	1.8305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.993	C1	C2	S4	117.462
C1	C2	H8	115.395	C2	C1	H5	111.129
C2	C1	H6	111.269	C2	C1	H7	109.848
C2	C3	S4	68.244	C2	C3	H9	118.304
C2	C3	H10	119.379	C2	S4	C3	44.809
C3	C2	S4	66.947	C3	C2	H8	116.259
S4	C2	H8	110.272	S4	C3	H9	113.337
S4	C3	H10	113.545	H5	C1	H6	108.124
H5	C1	H7	108.445	H6	C1	H7	107.920
H9	C3	H10	115.049

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

using model chemistry: B3LYP/6-31G

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	-0.390
2	C	-0.278
3	C	-0.404
4	S	0.051
5	H	0.158
6	H	0.159
7	H	0.148
8	H	0.183
9	H	0.185
10	H	0.186

	x	y	z	Total
	-2.228	1.616	0.307	2.770
CHELPG
AIM
ESP

	x	y	z
x	8.178	-0.883	-0.400
y	-0.883	6.918	-0.102
z	-0.400	-0.102	5.239

<r²>	108.415
(<r²>)^1/2	10.412

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

using model chemistry: B3LYP/6-31G

States and conformations

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