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	hartrees
Energy at 0K	-514.628920
Energy at 298.15K	-514.635778
Nuclear repulsion energy	160.567743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3381	3058	10.12
2	A	3321	3004	21.67
3	A	3291	2977	23.36
4	A	3265	2953	22.86
5	A	3242	2932	29.76
6	A	3179	2875	43.83
7	A	1634	1478	3.24
8	A	1630	1474	8.03
9	A	1616	1462	5.26
10	A	1560	1411	2.04
11	A	1510	1366	7.38
12	A	1300	1176	3.30
13	A	1279	1157	7.78
14	A	1214	1098	29.29
15	A	1171	1059	9.80
16	A	1120	1013	3.85
17	A	1028	929	3.93
18	A	1005	909	2.56
19	A	949	858	1.60
20	A	696	629	5.60
21	A	652	590	48.64
22	A	413	374	0.17
23	A	326	295	1.51
24	A	247	224	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.776	-0.298	-0.176
C2	-0.509	0.167	0.500
C3	0.375	1.144	-0.152
S4	1.084	-0.527	-0.055
H5	-1.644	-0.367	-1.248
H6	-2.076	-1.273	0.190
H7	-2.583	0.401	0.027
H8	-0.569	0.237	1.571
H9	0.125	1.471	-1.145
H10	0.868	1.882	0.454

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5090	2.5904	2.8719	1.0830	1.0833	1.0869	2.1903	2.7720	3.4846
C2	1.5090		1.4708	1.8240	2.1510	2.1499	2.1398	1.0758	2.1930	2.2006
C3	2.5904	1.4708		1.8177	2.7499	3.4595	3.0557	2.1645	1.0749	1.0743
S4	2.8719	1.8240	1.8177		2.9815	3.2560	3.7836	2.4413	2.4702	2.4711
H5	1.0830	2.1510	2.7499	2.9815		1.7537	1.7610	3.0777	2.5530	3.7769
H6	1.0833	2.1499	3.4595	3.2560	1.7537		1.7567	2.5418	3.7623	4.3233
H7	1.0869	2.1398	3.0557	3.7836	1.7610	1.7567		2.5434	3.1388	3.7799
H8	2.1903	1.0758	2.1645	2.4413	3.0777	2.5418	2.5434		3.0632	2.4536
H9	2.7720	2.1930	1.0749	2.4702	2.5530	3.7623	3.1388	3.0632		1.8102
H10	3.4846	2.2006	1.0743	2.4711	3.7769	4.3233	3.7799	2.4536	1.8102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.753	C1	C2	S4	118.705
C1	C2	H8	114.822	C2	C1	H5	111.103
C2	C1	H6	110.990	C2	C1	H7	109.969
C2	C3	S4	66.403	C2	C3	H9	118.118
C2	C3	H10	118.853	C2	S4	C3	47.643
C3	C2	S4	65.954	C3	C2	H8	115.536
S4	C2	H8	112.087	S4	C3	H9	114.855
S4	C3	H10	114.963	H5	C1	H6	108.104
H5	C1	H7	108.497	H6	C1	H7	108.083
H9	C3	H10	114.758

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	C	-0.585	-0.096	-0.263
2	C	-0.328	0.126	0.142
3	C	-0.503	-0.179	-0.297
4	S	-0.016	-0.259	-0.246
5	H	0.226	0.027	0.077
6	H	0.227	0.055	0.101
7	H	0.213	0.027	0.078
8	H	0.252	0.053	0.075
9	H	0.254	0.137	0.183
10	H	0.259	0.109	0.152

	x	y	z	Total
	-1.930	1.621	0.319	2.540
CHELPG
AIM
ESP	-1.952	1.631	0.374	2.570

	x	y	z
x	8.094	-0.788	-0.386
y	-0.788	7.133	-0.074
z	-0.386	-0.074	5.455

<r²>	103.734
(<r²>)^1/2	10.185

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

using model chemistry: HF/6-311G*

States and conformations

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