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	hartrees
Energy at 0K	-515.348318
Energy at 298.15K	-515.355039
HF Energy	-514.608211
Nuclear repulsion energy	160.708901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3089	1.66
2	A	3214	3027	10.52
3	A	3190	3004	12.58
4	A	3188	3002	2.60
5	A	3171	2986	10.83
6	A	3094	2913	19.11
7	A	1541	1451	5.04
8	A	1532	1443	3.83
9	A	1516	1427	5.45
10	A	1459	1373	3.68
11	A	1413	1331	6.05
12	A	1225	1154	2.95
13	A	1216	1145	1.62
14	A	1132	1065	16.63
15	A	1086	1022	8.08
16	A	1047	986	2.81
17	A	962	906	3.29
18	A	944	888	1.93
19	A	913	859	1.54
20	A	683	643	5.24
21	A	655	617	19.20
22	A	391	368	0.12
23	A	312	294	1.33
24	A	239	225	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.771	-0.290	-0.179
C2	-0.507	0.156	0.503
C3	0.389	1.139	-0.148
S4	1.077	-0.529	-0.056
H5	-1.633	-0.379	-1.256
H6	-2.111	-1.256	0.198
H7	-2.563	0.439	0.006
H8	-0.589	0.233	1.581
H9	0.120	1.496	-1.136
H10	0.877	1.898	0.452

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5037	2.5902	2.8614	1.0898	1.0905	1.0926	2.1835	2.7718	3.4924
C2	1.5037		1.4812	1.8147	2.1556	2.1576	2.1341	1.0835	2.2081	2.2255
C3	2.5902	1.4812		1.8064	2.7601	3.4785	3.0381	2.1832	1.0840	1.0837
S4	2.8614	1.8147	1.8064		2.9675	3.2795	3.7679	2.4568	2.4861	2.4871
H5	1.0898	2.1556	2.7601	2.9675		1.7634	1.7693	3.0840	2.5695	3.7946
H6	1.0905	2.1576	3.4785	3.2795	1.7634		1.7648	2.5384	3.7848	4.3511
H7	1.0926	2.1341	3.0381	3.7679	1.7693	1.7648		2.5337	3.1022	3.7632
H8	2.1835	1.0835	2.1832	2.4568	3.0840	2.5384	2.5337		3.0787	2.4888
H9	2.7718	2.2081	1.0840	2.4861	2.5695	3.7848	3.1022	3.0787		1.8044
H10	3.4924	2.2255	1.0837	2.4871	3.7946	4.3511	3.7632	2.4888	1.8044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.400	C1	C2	S4	118.846
C1	C2	H8	114.134	C2	C1	H5	111.437
C2	C1	H6	111.558	C2	C1	H7	109.544
C2	C3	S4	66.147	C2	C3	H9	117.980
C2	C3	H10	119.578	C2	S4	C3	48.288
C3	C2	S4	65.564	C3	C2	H8	115.833
S4	C2	H8	113.514	S4	C3	H9	116.415
S4	C3	H10	116.522	H5	C1	H6	107.962
H5	C1	H7	108.338	H6	C1	H7	107.880
H9	C3	H10	112.693

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

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