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	hartrees
Energy at 0K	-30.638628
Energy at 298.15K	-30.645135
Nuclear repulsion energy	63.033777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3131	11.86
2	A	3137	3057	19.32
3	A	3102	3023	21.82
4	A	3097	3018	13.48
5	A	3067	2989	22.94
6	A	2980	2904	39.65
7	A	1519	1480	9.54
8	A	1505	1466	4.59
9	A	1489	1451	9.34
10	A	1437	1401	7.81
11	A	1388	1352	4.28
12	A	1199	1168	2.04
13	A	1196	1165	5.07
14	A	1095	1067	32.48
15	A	1073	1045	11.76
16	A	1009	984	3.03
17	A	936	912	7.10
18	A	900	877	2.40
19	A	876	853	4.83
20	A	575	561	13.34
21	A	536	522	13.18
22	A	385	375	0.43
23	A	282	275	2.69
24	A	223	217	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.577	-0.117	-0.165
C2	-0.226	0.089	0.513
C3	0.845	0.903	-0.141
S4	1.279	-0.986	-0.128
H5	-1.463	-0.184	-1.253
H6	-2.058	-1.036	0.188
H7	-2.243	0.729	0.065
H8	-0.243	0.100	1.602
H9	0.656	1.295	-1.138
H10	1.506	1.504	0.478

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5249	2.6277	2.9854	1.0962	1.0961	1.1015	2.2238	2.8148	3.5420
C2	1.5249		1.4954	1.9577	2.1729	2.1744	2.1632	1.0892	2.2257	2.2371
C3	2.6277	1.4954		1.9384	2.7832	3.5066	3.0999	2.2054	1.0876	1.0868
S4	2.9854	1.9577	1.9384		3.0704	3.3526	3.9228	2.5475	2.5707	2.5727
H5	1.0962	2.1729	2.7832	3.0704		1.7767	1.7833	3.1172	2.5865	3.8292
H6	1.0961	2.1744	3.5066	3.3526	1.7767		1.7796	2.5658	3.8152	4.3866
H7	1.1015	2.1632	3.0999	3.9228	1.7833	1.7796		2.5996	3.1891	3.8512
H8	2.2238	1.0892	2.2054	2.5475	3.1172	2.5658	2.5996		3.1205	2.5090
H9	2.8148	2.2257	1.0876	2.5707	2.5865	3.8152	3.1891	3.1205		1.8376
H10	3.5420	2.2371	1.0868	2.5727	3.8292	4.3866	3.8512	2.5090	1.8376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.922	C1	C2	S4	117.479
C1	C2	H8	115.567	C2	C1	H5	110.939
C2	C1	H6	111.056	C2	C1	H7	109.855
C2	C3	S4	68.113	C2	C3	H9	118.153
C2	C3	H10	119.235	C2	S4	C3	45.137
C3	C2	S4	66.750	C3	C2	H8	116.260
S4	C2	H8	110.176	S4	C3	H9	113.305
S4	C3	H10	113.500	H5	C1	H6	108.278
H5	C1	H7	108.474	H6	C1	H7	108.150
H9	C3	H10	115.363

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

using model chemistry: B3LYP/CEP-121G

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	-0.457
2	C	-0.191
3	C	-0.461
4	S	0.051
5	H	0.160
6	H	0.168
7	H	0.152
8	H	0.194
9	H	0.193
10	H	0.190

	x	y	z	Total
	-1.719	2.060	0.456	2.722
CHELPG
AIM
ESP

	x	y	z
x	8.591	-1.076	-0.534
y	-1.076	8.238	0.126
z	-0.534	0.126	5.997

<r²>	79.228
(<r²>)^1/2	8.901

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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