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	hartrees
Energy at 0K	-515.825402
Energy at 298.15K	-515.831918
HF Energy	-515.825402
Nuclear repulsion energy	159.625816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	3092	4.88
2	A	3069	3032	18.79
3	A	3049	3012	6.59
4	A	3043	3006	17.13
5	A	3029	2992	10.44
6	A	2960	2924	27.21
7	A	1444	1426	6.33
8	A	1435	1417	4.40
9	A	1423	1405	6.15
10	A	1360	1343	7.03
11	A	1331	1315	7.81
12	A	1162	1148	1.56
13	A	1147	1133	1.23
14	A	1053	1041	18.13
15	A	1020	1008	6.26
16	A	982	970	3.43
17	A	905	894	4.27
18	A	893	882	2.57
19	A	862	851	2.12
20	A	644	637	6.70
21	A	608	601	14.28
22	A	373	368	0.18
23	A	292	289	1.97
24	A	224	221	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.783	-0.290	-0.180
C2	-0.515	0.155	0.502
C3	0.393	1.142	-0.147
S4	1.086	-0.530	-0.056
H5	-1.648	-0.377	-1.267
H6	-2.128	-1.264	0.196
H7	-2.584	0.443	0.010
H8	-0.599	0.226	1.591
H9	0.127	1.508	-1.143
H10	0.884	1.908	0.460

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5072	2.6045	2.8820	1.0987	1.0994	1.1020	2.1916	2.7942	3.5146
C2	1.5072		1.4890	1.8287	2.1672	2.1698	2.1466	1.0947	2.2244	2.2427
C3	2.6045	1.4890		1.8124	2.7795	3.5007	3.0615	2.2007	1.0943	1.0941
S4	2.8820	1.8287	1.8124		2.9944	3.3061	3.7977	2.4753	2.5009	2.5004
H5	1.0987	2.1672	2.7795	2.9944		1.7767	1.7822	3.1034	2.5920	3.8230
H6	1.0994	2.1698	3.5007	3.3061	1.7767		1.7765	2.5495	3.8155	4.3815
H7	1.1020	2.1466	3.0615	3.7977	1.7822	1.7765		2.5471	3.1324	3.7916
H8	2.1916	1.0947	2.2007	2.4753	3.1034	2.5495	2.5471		3.1061	2.5114
H9	2.7942	2.2244	1.0943	2.5009	2.5920	3.8155	3.1324	3.1061		1.8180
H10	3.5146	2.2427	1.0941	2.5004	3.8230	4.3815	3.7916	2.5114	1.8180

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.744	C1	C2	S4	119.208
C1	C2	H8	113.825	C2	C1	H5	111.574
C2	C1	H6	111.746	C2	C1	H7	109.741
C2	C3	S4	66.434	C2	C3	H9	118.067
C2	C3	H10	119.716	C2	S4	C3	48.275
C3	C2	S4	65.290	C3	C2	H8	115.964
S4	C2	H8	113.315	S4	C3	H9	116.539
S4	C3	H10	116.508	H5	C1	H6	107.858
H5	C1	H7	108.162	H6	C1	H7	107.608
H9	C3	H10	112.351

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.226
2	C	0.011
3	C	-0.137
4	S	-0.187
5	H	0.080
6	H	0.088
7	H	0.079
8	H	0.097
9	H	0.094
10	H	0.101

	x	y	z	Total
	-1.537	1.228	0.260	1.985
CHELPG
AIM
ESP

	x	y	z
x	9.476	-0.475	-0.250
y	-0.475	8.189	-0.057
z	-0.250	-0.057	6.782

<r²>	104.205
(<r²>)^1/2	10.208

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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