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	hartrees
Energy at 0K	-516.117371
Energy at 298.15K	-516.123975
HF Energy	-516.117371
Nuclear repulsion energy	159.393916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3094	7.35
2	A	3163	3034	21.27
3	A	3138	3011	26.14
4	A	3138	3010	3.09
5	A	3115	2988	18.02
6	A	3043	2920	32.51
7	A	1537	1475	5.36
8	A	1528	1466	4.73
9	A	1516	1455	4.55
10	A	1445	1386	2.57
11	A	1401	1344	9.73
12	A	1205	1156	3.77
13	A	1201	1152	2.37
14	A	1107	1062	21.08
15	A	1078	1035	8.98
16	A	1033	991	3.55
17	A	946	907	3.01
18	A	933	895	4.22
19	A	890	854	2.04
20	A	661	634	8.73
21	A	625	599	18.86
22	A	376	361	0.25
23	A	296	284	1.97
24	A	233	223	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.787	-0.292	-0.180
C2	-0.515	0.157	0.503
C3	0.390	1.143	-0.148
S4	1.089	-0.530	-0.056
H5	-1.652	-0.380	-1.263
H6	-2.127	-1.263	0.197
H7	-2.584	0.439	0.011
H8	-0.598	0.230	1.587
H9	0.130	1.503	-1.144
H10	0.881	1.906	0.456

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5118	2.6073	2.8883	1.0950	1.0959	1.0985	2.1929	2.7972	3.5149
C2	1.5118		1.4877	1.8325	2.1679	2.1705	2.1448	1.0898	2.2219	2.2380
C3	2.6073	1.4877		1.8158	2.7805	3.4992	3.0594	2.1952	1.0903	1.0901
S4	2.8883	1.8325	1.8158		2.9990	3.3085	3.7990	2.4741	2.4973	2.4976
H5	1.0950	2.1679	2.7805	2.9990		1.7718	1.7779	3.0995	2.5948	3.8206
H6	1.0959	2.1705	3.4992	3.3085	1.7718		1.7727	2.5497	3.8137	4.3774
H7	1.0985	2.1448	3.0594	3.7990	1.7779	1.7727		2.5442	3.1344	3.7886
H8	2.1929	1.0898	2.1952	2.4741	3.0995	2.5497	2.5442		3.0995	2.5050
H9	2.7972	2.2219	1.0903	2.4973	2.5948	3.8137	3.1344	3.0995		1.8130
H10	3.5149	2.2380	1.0901	2.4976	3.8206	4.3774	3.7886	2.5050	1.8130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.738	C1	C2	S4	119.146
C1	C2	H8	113.912	C2	C1	H5	111.533
C2	C1	H6	111.691	C2	C1	H7	109.486
C2	C3	S4	66.522	C2	C3	H9	118.238
C2	C3	H10	119.699	C2	S4	C3	48.129
C3	C2	S4	65.348	C3	C2	H8	115.929
S4	C2	H8	113.234	S4	C3	H9	116.246
S4	C3	H10	116.277	H5	C1	H6	107.936
H5	C1	H7	108.292	H6	C1	H7	107.769
H9	C3	H10	112.510

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

using model chemistry: TPSSh/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	-0.470
2	C	-0.228
3	C	-0.415
4	S	-0.021
5	H	0.178
6	H	0.178
7	H	0.167
8	H	0.203
9	H	0.203
10	H	0.205

	x	y	z	Total
	-1.778	1.473	0.291	2.327
CHELPG
AIM
ESP

	x	y	z
x	7.932	-0.616	-0.291
y	-0.616	6.916	-0.045
z	-0.291	-0.045	5.536

<r²>	104.158
(<r²>)^1/2	10.206

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

using model chemistry: TPSSh/6-31G*

States and conformations

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