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	hartrees
Energy at 0K	-30.683490
Energy at 298.15K	-30.690011
Nuclear repulsion energy	63.726660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3105	14.83
2	A	3153	3045	33.10
3	A	3130	3023	18.67
4	A	3124	3017	18.99
5	A	3106	2999	27.03
6	A	3037	2933	42.47
7	A	1494	1443	6.44
8	A	1489	1438	4.88
9	A	1476	1425	7.26
10	A	1418	1369	3.28
11	A	1365	1319	7.48
12	A	1182	1141	4.55
13	A	1177	1137	4.30
14	A	1079	1042	21.48
15	A	1050	1014	12.43
16	A	1007	973	6.37
17	A	922	890	6.13
18	A	906	875	4.58
19	A	871	841	3.54
20	A	631	609	14.79
21	A	600	580	15.24
22	A	376	363	0.31
23	A	292	282	1.80
24	A	228	220	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.567	-0.073	-0.163
C2	-0.201	0.057	0.516
C3	0.888	0.856	-0.134
S4	1.205	-0.975	-0.145
H5	-1.457	-0.111	-1.259
H6	-2.083	-0.991	0.165
H7	-2.204	0.794	0.101
H8	-0.222	0.074	1.611
H9	0.686	1.292	-1.119
H10	1.571	1.435	0.497

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5306	2.6254	2.9154	1.1022	1.1033	1.1073	2.2312	2.8023	3.5433
C2	1.5306		1.4995	1.8659	2.1808	2.1826	2.1735	1.0959	2.2328	2.2448
C3	2.6254	1.4995		1.8584	2.7751	3.5118	3.1018	2.2119	1.0958	1.0954
S4	2.9154	1.8659	1.8584		3.0126	3.3032	3.8484	2.4952	2.5219	2.5213
H5	1.1022	2.1808	2.7751	3.0126		1.7876	1.7958	3.1303	2.5653	3.8265
H6	1.1033	2.1826	3.5118	3.3032	1.7876		1.7899	2.5866	3.8120	4.3987
H7	1.1073	2.1735	3.1018	3.8484	1.7958	1.7899		2.5932	3.1759	3.8490
H8	2.2312	1.0959	2.2119	2.4952	3.1303	2.5866	2.5932		3.1245	2.5114
H9	2.8023	2.2328	1.0958	2.5219	2.5653	3.8120	3.1759	3.1245		1.8481
H10	3.5433	2.2448	1.0954	2.5213	3.8265	4.3987	3.8490	2.5114	1.8481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.090	C1	C2	S4	117.926
C1	C2	H8	115.318	C2	C1	H5	110.800
C2	C1	H6	110.880	C2	C1	H7	109.928
C2	C3	S4	66.519	C2	C3	H9	117.866
C2	C3	H10	118.955	C2	S4	C3	47.486
C3	C2	S4	65.995	C3	C2	H8	116.043
S4	C2	H8	112.180	S4	C3	H9	114.759
S4	C3	H10	114.728	H5	C1	H6	108.293
H5	C1	H7	108.731	H6	C1	H7	108.132
H9	C3	H10	114.999

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

using model chemistry: B3LYP/CEP-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	-0.413
2	C	-0.134
3	C	-0.396
4	S	-0.217
5	H	0.181
6	H	0.166
7	H	0.146
8	H	0.244
9	H	0.214
10	H	0.210

	x	y	z	Total
	-1.455	1.858	0.443	2.401
CHELPG
AIM
ESP

	x	y	z
x	7.825	-0.882	-0.613
y	-0.882	7.658	0.082
z	-0.613	0.082	5.329

<r²>	77.198
(<r²>)^1/2	8.786

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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