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	hartrees
Energy at 0K	-516.102413
Energy at 298.15K	-516.109011
Nuclear repulsion energy	158.987794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3094	6.40
2	A	3158	3033	18.91
3	A	3138	3013	17.40
4	A	3133	3009	6.99
5	A	3110	2987	16.12
6	A	3042	2922	27.88
7	A	1526	1465	5.85
8	A	1520	1459	4.95
9	A	1508	1448	4.52
10	A	1442	1385	2.91
11	A	1401	1346	8.62
12	A	1205	1157	4.37
13	A	1200	1153	2.50
14	A	1108	1064	22.26
15	A	1077	1035	8.75
16	A	1032	991	3.13
17	A	945	908	4.39
18	A	933	896	3.26
19	A	890	854	2.47
20	A	641	616	9.58
21	A	607	582	19.01
22	A	388	373	0.28
23	A	299	287	2.03
24	A	233	223	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.786	-0.310	-0.178
C2	-0.522	0.165	0.502
C3	0.365	1.156	-0.153
S4	1.102	-0.526	-0.054
H5	-1.647	-0.373	-1.262
H6	-2.083	-1.298	0.186
H7	-2.608	0.389	0.028
H8	-0.588	0.236	1.587
H9	0.105	1.485	-1.157
H10	0.850	1.913	0.459

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5120	2.6025	2.8982	1.0945	1.0948	1.0985	2.2020	2.7850	3.5063
C2	1.5120		1.4820	1.8503	2.1607	2.1636	2.1511	1.0892	2.2111	2.2224
C3	2.6025	1.4820		1.8396	2.7597	3.4831	3.0753	2.1864	1.0882	1.0876
S4	2.8982	1.8503	1.8396		3.0064	3.2862	3.8218	2.4759	2.5014	2.5057
H5	1.0945	2.1607	2.7597	3.0064		1.7727	1.7801	3.1001	2.5567	3.7980
H6	1.0948	2.1636	3.4831	3.2862	1.7727		1.7739	2.5603	3.7872	4.3583
H7	1.0985	2.1511	3.0753	3.8218	1.7801	1.7739		2.5562	3.1573	3.8035
H8	2.2020	1.0892	2.1864	2.4759	3.1001	2.5603	2.5562		3.0937	2.4807
H9	2.7850	2.2111	1.0882	2.5014	2.5567	3.7872	3.1573	3.0937		1.8298
H10	3.5063	2.2224	1.0876	2.5057	3.7980	4.3583	3.8035	2.4807	1.8298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.738	C1	C2	S4	118.736
C1	C2	H8	114.699	C2	C1	H5	110.975
C2	C1	H6	111.186	C2	C1	H7	109.967
C2	C3	S4	66.698	C2	C3	H9	117.883
C2	C3	H10	118.949	C2	S4	C3	47.359
C3	C2	S4	65.943	C3	C2	H8	115.655
S4	C2	H8	112.156	S4	C3	H9	114.946
S4	C3	H10	115.326	H5	C1	H6	108.132
H5	C1	H7	108.531	H6	C1	H7	107.952
H9	C3	H10	114.484

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	ESP
1	C	-0.438	-0.114	-0.253
2	C	-0.184	0.074	0.090
3	C	-0.378	-0.163	-0.275
4	S	-0.034	-0.226	-0.210
5	H	0.165	0.032	0.074
6	H	0.164	0.062	0.099
7	H	0.154	0.041	0.083
8	H	0.180	0.063	0.081
9	H	0.185	0.125	0.168
10	H	0.187	0.104	0.144

	x	y	z	Total
	-1.775	1.440	0.291	2.304
CHELPG	-1.771	1.452	0.336	2.314
AIM
ESP	-1.825	1.466	0.344	2.366

	x	y	z
x	7.908	-0.623	-0.295
y	-0.623	6.886	-0.045
z	-0.295	-0.045	5.508

<r²>	104.726
(<r²>)^1/2	10.234

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

using model chemistry: B3LYP/6-31G*

States and conformations

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