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	hartrees
Energy at 0K	-127.987952
Energy at 298.15K	-127.994435
Nuclear repulsion energy	100.964897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3144	9.32
2	A	3196	3072	15.49
3	A	3163	3040	14.76
4	A	3151	3029	17.03
5	A	3122	3001	21.89
6	A	3035	2917	30.28
7	A	1519	1460	12.99
8	A	1506	1448	2.55
9	A	1496	1438	14.75
10	A	1443	1387	11.11
11	A	1396	1342	2.53
12	A	1212	1165	3.74
13	A	1206	1159	5.72
14	A	1112	1069	42.72
15	A	1086	1044	4.82
16	A	1019	979	4.86
17	A	945	908	9.76
18	A	910	875	3.66
19	A	886	852	6.05
20	A	569	547	9.17
21	A	531	510	13.03
22	A	388	373	0.50
23	A	287	275	3.25
24	A	228	219	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.060	-0.176
C2	0.158	-0.036	0.499
C3	-0.966	-0.774	-0.143
S4	-1.253	1.134	-0.163
H5	1.406	0.114	-1.266
H6	2.057	0.951	0.157
H7	2.122	-0.823	0.070
H8	0.177	-0.034	1.586
H9	-0.803	-1.202	-1.128
H10	-1.672	-1.312	0.483

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5166	2.6159	2.9666	1.0958	1.0961	1.1007	2.2137	2.8041	3.5298
C2	1.5166		1.4904	1.9486	2.1662	2.1672	2.1584	1.0879	2.2207	2.2309
C3	2.6159	1.4904		1.9296	2.7707	3.4940	3.0958	2.2015	1.0867	1.0858
S4	2.9666	1.9486	1.9296		3.0535	3.3303	3.9077	2.5435	2.5674	2.5642
H5	1.0958	2.1662	2.7707	3.0535		1.7748	1.7818	3.1090	2.5751	3.8164
H6	1.0961	2.1672	3.4940	3.3303	1.7748		1.7773	2.5585	3.8040	4.3740
H7	1.1007	2.1584	3.0958	3.9077	1.7818	1.7773		2.5890	3.1835	3.8472
H8	2.2137	1.0879	2.2015	2.5435	3.1090	2.5585	2.5890		3.1139	2.5038
H9	2.8041	2.2207	1.0867	2.5674	2.5751	3.8040	3.1835	3.1139		1.8342
H10	3.5298	2.2309	1.0858	2.5642	3.8164	4.3740	3.8472	2.5038	1.8342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.906	C1	C2	S4	117.222
C1	C2	H8	115.427	C2	C1	H5	111.012
C2	C1	H6	111.068	C2	C1	H7	110.095
C2	C3	S4	68.078	C2	C3	H9	118.176
C2	C3	H10	119.152	C2	S4	C3	45.198
C3	C2	S4	66.725	C3	C2	H8	116.400
S4	C2	H8	110.556	S4	C3	H9	113.729
S4	C3	H10	113.529	H5	C1	H6	108.132
H5	C1	H7	108.427	H6	C1	H7	108.006
H9	C3	H10	115.188

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

using model chemistry: B3LYP/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	-0.601
2	C	-0.245
3	C	-0.576
4	S	0.002
5	H	0.217
6	H	0.220
7	H	0.202
8	H	0.264
9	H	0.254
10	H	0.262

	x	y	z	Total
	1.579	-2.123	0.469	2.687
CHELPG
AIM
ESP

	x	y	z
x	7.475	-1.003	0.811
y	-1.003	7.696	-0.148
z	0.811	-0.148	4.986

<r²>	87.100
(<r²>)^1/2	9.333

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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