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	hartrees
Energy at 0K	-515.839652
Energy at 298.15K	-515.846314
HF Energy	-515.839652
Nuclear repulsion energy	160.187414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3094	3.05
2	A	3175	3031	15.98
3	A	3154	3012	9.05
4	A	3148	3005	11.90
5	A	3135	2993	11.64
6	A	3055	2916	27.76
7	A	1498	1430	4.48
8	A	1497	1429	9.90
9	A	1480	1413	7.27
10	A	1422	1358	7.59
11	A	1384	1321	6.12
12	A	1209	1155	3.73
13	A	1191	1137	2.11
14	A	1104	1054	23.88
15	A	1073	1024	8.48
16	A	1025	978	4.29
17	A	942	899	3.67
18	A	932	890	3.25
19	A	898	858	2.42
20	A	678	647	9.30
21	A	643	614	18.64
22	A	389	371	0.24
23	A	304	290	1.71
24	A	235	225	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.774	-0.297	-0.178
C2	-0.512	0.160	0.504
C3	0.378	1.145	-0.152
S4	1.084	-0.527	-0.056
H5	-1.628	-0.363	-1.260
H6	-2.085	-1.281	0.184
H7	-2.587	0.412	0.022
H8	-0.575	0.233	1.589
H9	0.111	1.477	-1.153
H10	0.870	1.896	0.461

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5048	2.5904	2.8701	1.0939	1.0936	1.0970	2.1995	2.7658	3.4937
C2	1.5048		1.4806	1.8258	2.1509	2.1567	2.1447	1.0893	2.2059	2.2193
C3	2.5904	1.4806		1.8172	2.7432	3.4732	3.0595	2.1840	1.0880	1.0871
S4	2.8701	1.8258	1.8172		2.9715	3.2665	3.7903	2.4563	2.4831	2.4865
H5	1.0939	2.1509	2.7432	2.9715		1.7707	1.7792	3.0945	2.5339	3.7820
H6	1.0936	2.1567	3.4732	3.2665	1.7707		1.7730	2.5579	3.7702	4.3473
H7	1.0970	2.1447	3.0595	3.7903	1.7792	1.7730		2.5562	3.1297	3.7876
H8	2.1995	1.0893	2.1840	2.4563	3.0945	2.5579	2.5562		3.0878	2.4749
H9	2.7658	2.2059	1.0880	2.4831	2.5339	3.7702	3.1297	3.0878		1.8322
H10	3.4937	2.2193	1.0871	2.4865	3.7820	4.3473	3.7876	2.4749	1.8322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.381	C1	C2	S4	118.706
C1	C2	H8	115.018	C2	C1	H5	110.734
C2	C1	H6	111.208	C2	C1	H7	110.053
C2	C3	S4	66.324	C2	C3	H9	117.551
C2	C3	H10	118.812	C2	S4	C3	47.960
C3	C2	S4	65.716	C3	C2	H8	115.546
S4	C2	H8	112.361	S4	C3	H9	115.140
S4	C3	H10	115.468	H5	C1	H6	108.086
H5	C1	H7	108.602	H6	C1	H7	108.068
H9	C3	H10	114.778

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.565
2	C	-0.059
3	C	-0.445
4	S	-0.055
5	H	0.175
6	H	0.179
7	H	0.171
8	H	0.201
9	H	0.197
10	H	0.200

	x	y	z	Total
	-1.735	1.428	0.294	2.266
CHELPG
AIM
ESP

	x	y	z
x	8.857	-0.588	-0.174
y	-0.588	7.691	0.063
z	-0.174	0.063	6.607

<r²>	103.656
(<r²>)^1/2	10.181

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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