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	hartrees
Energy at 0K	-126.910623
Energy at 298.15K	-126.917346
Nuclear repulsion energy	101.949264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3462	3115	6.43
2	A	3390	3050	12.39
3	A	3352	3017	14.52
4	A	3313	2982	27.90
5	A	3285	2956	30.00
6	A	3201	2881	45.77
7	A	1644	1479	12.34
8	A	1638	1474	0.62
9	A	1628	1465	13.81
10	A	1578	1420	5.00
11	A	1527	1374	1.56
12	A	1319	1187	5.17
13	A	1300	1170	7.31
14	A	1228	1105	49.36
15	A	1192	1072	5.05
16	A	1123	1011	2.97
17	A	1032	929	6.46
18	A	1003	903	2.42
19	A	951	855	5.33
20	A	608	547	2.60
21	A	547	492	40.02
22	A	420	378	0.47
23	A	313	282	3.55
24	A	238	215	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.506	0.057	-0.174
C2	0.151	-0.037	0.492
C3	-0.962	-0.764	-0.142
S4	-1.236	1.124	-0.162
H5	1.410	0.094	-1.251
H6	2.032	0.946	0.148
H7	2.108	-0.808	0.090
H8	0.171	-0.035	1.564
H9	-0.808	-1.188	-1.115
H10	-1.664	-1.288	0.474

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5125	2.6006	2.9425	1.0823	1.0823	1.0864	2.1935	2.7911	3.5032
C2	1.5125		1.4725	1.9241	2.1545	2.1506	2.1412	1.0721	2.1966	2.2036
C3	2.6006	1.4725		1.9089	2.7552	3.4602	3.0784	2.1736	1.0715	1.0707
S4	2.9425	1.9241	1.9089		3.0418	3.2883	3.8705	2.5105	2.5372	2.5307
H5	1.0823	2.1545	2.7552	3.0418		1.7527	1.7603	3.0788	2.5658	3.7859
H6	1.0823	2.1506	3.4602	3.2883	1.7527		1.7565	2.5363	3.7707	4.3307
H7	1.0864	2.1412	3.0784	3.8705	1.7603	1.7565		2.5541	3.1780	3.8212
H8	2.1935	1.0721	2.1736	2.5105	3.0788	2.5363	2.5541		3.0761	2.4740
H9	2.7911	2.1966	1.0715	2.5372	2.5658	3.7707	3.1780	3.0761		1.8070
H10	3.5032	2.2036	1.0707	2.5307	3.7859	4.3307	3.8212	2.4740	1.8070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.189	C1	C2	S4	117.287
C1	C2	H8	115.069	C2	C1	H5	111.180
C2	C1	H6	110.860	C2	C1	H7	109.863
C2	C3	S4	67.956	C2	C3	H9	118.557
C2	C3	H10	119.252	C2	S4	C3	45.183
C3	C2	S4	66.862	C3	C2	H8	116.458
S4	C2	H8	110.587	S4	C3	H9	113.714
S4	C3	H10	113.256	H5	C1	H6	108.144
H5	C1	H7	108.528	H6	C1	H7	108.177
H9	C3	H10	115.026

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

using model chemistry: HF/LANL2DZ

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	-0.518
2	C	-0.232
3	C	-0.520
4	S	-0.021
5	H	0.189
6	H	0.200
7	H	0.177
8	H	0.246
9	H	0.233
10	H	0.246

	x	y	z	Total
	1.835	-2.565	0.556	3.203
CHELPG
AIM
ESP

	x	y	z
x	7.237	-1.041	0.935
y	-1.041	7.813	-0.172
z	0.935	-0.172	4.849

<r²>	86.550
(<r²>)^1/2	9.303

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

using model chemistry: HF/LANL2DZ

States and conformations

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