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	hartrees
Energy at 0K	-516.077220
Energy at 298.15K	-516.083865
Nuclear repulsion energy	160.402132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	3095	3.55
2	A	3171	3034	16.94
3	A	3151	3014	8.96
4	A	3144	3007	14.10
5	A	3132	2996	11.86
6	A	3053	2920	28.75
7	A	1495	1430	5.69
8	A	1493	1428	8.14
9	A	1477	1413	6.81
10	A	1417	1355	6.98
11	A	1379	1319	6.47
12	A	1205	1153	3.70
13	A	1185	1134	1.87
14	A	1099	1052	22.70
15	A	1068	1022	8.69
16	A	1020	976	4.24
17	A	938	897	3.49
18	A	928	888	3.06
19	A	895	856	2.24
20	A	679	650	8.71
21	A	644	616	18.25
22	A	380	364	0.23
23	A	301	288	1.65
24	A	235	225	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.773	-0.295	-0.177
C2	-0.511	0.160	0.504
C3	0.379	1.143	-0.152
S4	1.082	-0.526	-0.056
H5	-1.624	-0.360	-1.258
H6	-2.084	-1.278	0.182
H7	-2.584	0.413	0.022
H8	-0.574	0.233	1.587
H9	0.111	1.475	-1.151
H10	0.870	1.894	0.460

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5043	2.5882	2.8664	1.0923	1.0921	1.0953	2.1981	2.7618	3.4900
C2	1.5043		1.4797	1.8224	2.1480	2.1553	2.1435	1.0877	2.2034	2.2170
C3	2.5882	1.4797		1.8138	2.7381	3.4700	3.0569	2.1817	1.0865	1.0856
S4	2.8664	1.8224	1.8138		2.9659	3.2626	3.7853	2.4532	2.4793	2.4833
H5	1.0923	2.1480	2.7381	2.9659		1.7685	1.7766	3.0905	2.5277	3.7752
H6	1.0921	2.1553	3.4700	3.2626	1.7685		1.7706	2.5574	3.7647	4.3431
H7	1.0953	2.1435	3.0569	3.7853	1.7766	1.7706		2.5544	3.1251	3.7835
H8	2.1981	1.0877	2.1817	2.4532	3.0905	2.5574	2.5544		3.0835	2.4720
H9	2.7618	2.2034	1.0865	2.4793	2.5277	3.7647	3.1251	3.0835		1.8295
H10	3.4900	2.2170	1.0856	2.4833	3.7752	4.3431	3.7835	2.4720	1.8295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.308	C1	C2	S4	118.688
C1	C2	H8	115.051	C2	C1	H5	110.625
C2	C1	H6	111.226	C2	C1	H7	110.089
C2	C3	S4	66.293	C2	C3	H9	117.511
C2	C3	H10	118.791	C2	S4	C3	48.022
C3	C2	S4	65.685	C3	C2	H8	115.534
S4	C2	H8	112.447	S4	C3	H9	115.175
S4	C3	H10	115.550	H5	C1	H6	108.115
H5	C1	H7	108.606	H6	C1	H7	108.090
H9	C3	H10	114.767

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

using model chemistry: B1B95/6-31+G**

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	-0.528
2	C	-0.088
3	C	-0.423
4	S	-0.042
5	H	0.167
6	H	0.172
7	H	0.164
8	H	0.195
9	H	0.190
10	H	0.193

	x	y	z	Total
	-1.698	1.397	0.292	2.218
CHELPG
AIM
ESP

	x	y	z
x	8.849	-0.575	-0.168
y	-0.575	7.681	0.062
z	-0.168	0.062	6.610

<r²>	103.380
(<r²>)^1/2	10.168

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

using model chemistry: B1B95/6-31+G**

States and conformations

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