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	hartrees
Energy at 0K	-516.020738
Energy at 298.15K	-516.027374
Nuclear repulsion energy	159.805924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3096	4.51
2	A	3167	3035	18.38
3	A	3148	3017	7.10
4	A	3138	3008	13.09
5	A	3128	2998	12.66
6	A	3049	2922	25.07
7	A	1504	1441	5.99
8	A	1500	1438	5.80
9	A	1486	1424	5.52
10	A	1424	1365	4.87
11	A	1386	1328	6.80
12	A	1206	1155	3.92
13	A	1190	1141	2.07
14	A	1101	1055	22.05
15	A	1071	1026	7.95
16	A	1024	981	4.16
17	A	942	902	4.27
18	A	929	890	3.88
19	A	894	857	2.41
20	A	668	641	9.55
21	A	632	606	16.82
22	A	386	370	0.26
23	A	302	289	2.01
24	A	234	224	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.779	-0.299	-0.178
C2	-0.516	0.162	0.502
C3	0.376	1.148	-0.152
S4	1.089	-0.527	-0.055
H5	-1.636	-0.369	-1.260
H6	-2.088	-1.283	0.188
H7	-2.594	0.407	0.022
H8	-0.579	0.235	1.587
H9	0.115	1.480	-1.154
H10	0.866	1.900	0.462

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5070	2.5963	2.8800	1.0935	1.0936	1.0970	2.2003	2.7762	3.4986
C2	1.5070		1.4816	1.8338	2.1542	2.1582	2.1467	1.0892	2.2087	2.2200
C3	2.5963	1.4816		1.8230	2.7526	3.4778	3.0660	2.1839	1.0879	1.0872
S4	2.8800	1.8338	1.8230		2.9838	3.2748	3.8007	2.4618	2.4876	2.4914
H5	1.0935	2.1542	2.7526	2.9838		1.7705	1.7787	3.0962	2.5486	3.7907
H6	1.0936	2.1582	3.4778	3.2748	1.7705		1.7720	2.5571	3.7798	4.3504
H7	1.0970	2.1467	3.0660	3.8007	1.7787	1.7720		2.5571	3.1419	3.7932
H8	2.2003	1.0892	2.1839	2.4618	3.0962	2.5571	2.5571		3.0897	2.4742
H9	2.7762	2.2087	1.0879	2.4876	2.5486	3.7798	3.1419	3.0897		1.8311
H10	3.4986	2.2200	1.0872	2.4914	3.7907	4.3504	3.7932	2.4742	1.8311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.622	C1	C2	S4	118.776
C1	C2	H8	114.931	C2	C1	H5	110.863
C2	C1	H6	111.177	C2	C1	H7	110.049
C2	C3	S4	66.482	C2	C3	H9	117.722
C2	C3	H10	118.784	C2	S4	C3	47.801
C3	C2	S4	65.717	C3	C2	H8	115.474
S4	C2	H8	112.231	S4	C3	H9	115.082
S4	C3	H10	115.429	H5	C1	H6	108.097
H5	C1	H7	108.582	H6	C1	H7	107.977
H9	C3	H10	114.669

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

using model chemistry: B3PW91/6-31G**

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	-0.375
2	C	-0.216
3	C	-0.348
4	S	-0.011
5	H	0.147
6	H	0.149
7	H	0.139
8	H	0.171
9	H	0.170
10	H	0.173

	x	y	z	Total
	-1.755	1.431	0.280	2.281
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	103.702
(<r²>)^1/2	10.183

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

using model chemistry: B3PW91/6-31G**

States and conformations

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