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	hartrees
Energy at 0K	-514.644783
Energy at 298.15K	-514.651643
HF Energy	-514.644783
Nuclear repulsion energy	160.364366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3370	3062	5.90
2	A	3308	3006	15.55
3	A	3279	2980	17.08
4	A	3252	2955	18.36
5	A	3226	2931	23.97
6	A	3162	2873	37.80
7	A	1621	1472	3.09
8	A	1616	1468	7.23
9	A	1601	1455	5.29
10	A	1549	1407	2.33
11	A	1500	1363	6.67
12	A	1294	1176	2.86
13	A	1269	1153	6.22
14	A	1209	1098	27.63
15	A	1167	1060	8.30
16	A	1111	1010	2.61
17	A	1019	925	2.69
18	A	995	904	1.87
19	A	944	857	1.74
20	A	692	629	4.50
21	A	646	587	47.86
22	A	413	375	0.25
23	A	325	295	1.92
24	A	250	227	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.774	-0.306	-0.177
C2	-0.513	0.167	0.500
C3	0.365	1.148	-0.153
S4	1.090	-0.524	-0.054
H5	-1.635	-0.374	-1.248
H6	-2.067	-1.281	0.192
H7	-2.585	0.390	0.024
H8	-0.574	0.237	1.571
H9	0.111	1.470	-1.146
H10	0.853	1.888	0.453

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5073	2.5865	2.8748	1.0826	1.0832	1.0868	2.1889	2.7652	3.4801
C2	1.5073		1.4695	1.8315	2.1462	2.1462	2.1371	1.0753	2.1901	2.1977
C3	2.5865	1.4695		1.8255	2.7413	3.4545	3.0506	2.1644	1.0747	1.0735
S4	2.8748	1.8315	1.8255		2.9779	3.2551	3.7872	2.4470	2.4753	2.4766
H5	1.0826	2.1462	2.7413	2.9779		1.7557	1.7624	3.0737	2.5412	3.7680
H6	1.0832	2.1462	3.4545	3.2551	1.7557		1.7578	2.5369	3.7551	4.3171
H7	1.0868	2.1371	3.0506	3.7872	1.7624	1.7578		2.5420	3.1309	3.7742
H8	2.1889	1.0753	2.1644	2.4470	3.0737	2.5369	2.5420		3.0619	2.4524
H9	2.7652	2.1901	1.0747	2.4753	2.5412	3.7551	3.1309	3.0619		1.8117
H10	3.4801	2.1977	1.0735	2.4766	3.7680	4.3171	3.7742	2.4524	1.8117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.658	C1	C2	S4	118.546
C1	C2	H8	114.871	C2	C1	H5	110.864
C2	C1	H6	110.832	C2	C1	H7	109.878
C2	C3	S4	66.523	C2	C3	H9	117.984
C2	C3	H10	118.766	C2	S4	C3	47.386
C3	C2	S4	66.091	C3	C2	H8	115.666
S4	C2	H8	112.022	S4	C3	H9	114.705
S4	C3	H10	114.878	H5	C1	H6	108.328
H5	C1	H7	108.661	H6	C1	H7	108.202
H9	C3	H10	114.995

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

using model chemistry: HF/TZVP

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	-0.239
2	C	-0.000
3	C	-0.255
4	S	-0.172
5	H	0.092
6	H	0.095
7	H	0.080
8	H	0.141
9	H	0.128
10	H	0.130

	x	y	z	Total
	-1.910	1.585	0.327	2.504
CHELPG
AIM
ESP

	x	y	z
x	8.397	-0.645	-0.423
y	-0.645	7.506	-0.129
z	-0.423	-0.129	5.893

<r²>	103.653
(<r²>)^1/2	10.181

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

using model chemistry: HF/TZVP

States and conformations

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