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	hartrees
Energy at 0K	-516.166794
Energy at 298.15K	-516.173403
HF Energy	-516.166794
Nuclear repulsion energy	159.114324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3095	5.32
2	A	3144	3035	14.92
3	A	3118	3011	16.19
4	A	3111	3003	10.07
5	A	3087	2980	14.08
6	A	3023	2918	28.73
7	A	1501	1449	6.68
8	A	1496	1444	4.15
9	A	1482	1431	6.36
10	A	1422	1372	5.17
11	A	1387	1339	7.11
12	A	1194	1152	1.58
13	A	1191	1150	3.87
14	A	1099	1061	25.47
15	A	1068	1031	9.27
16	A	1020	984	3.08
17	A	939	907	4.80
18	A	919	887	2.32
19	A	883	852	2.91
20	A	630	608	8.66
21	A	596	576	19.64
22	A	389	376	0.31
23	A	299	288	1.96
24	A	233	225	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.780	-0.316	-0.177
C2	-0.525	0.168	0.501
C3	0.354	1.158	-0.154
S4	1.105	-0.524	-0.054
H5	-1.639	-0.382	-1.257
H6	-2.071	-1.302	0.188
H7	-2.606	0.375	0.023
H8	-0.585	0.236	1.582
H9	0.095	1.479	-1.156
H10	0.838	1.912	0.455

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5068	2.5940	2.8951	1.0909	1.0911	1.0950	2.1974	2.7741	3.4959
C2	1.5068		1.4771	1.8553	2.1525	2.1563	2.1451	1.0850	2.2021	2.2141
C3	2.5940	1.4771		1.8449	2.7494	3.4714	3.0664	2.1787	1.0839	1.0832
S4	2.8951	1.8553	1.8449		2.9991	3.2788	3.8185	2.4717	2.4993	2.5025
H5	1.0909	2.1525	2.7494	2.9991		1.7670	1.7736	3.0907	2.5450	3.7852
H6	1.0911	2.1563	3.4714	3.2788	1.7670		1.7682	2.5527	3.7726	4.3435
H7	1.0950	2.1451	3.0664	3.8185	1.7736	1.7682		2.5562	3.1465	3.7961
H8	2.1974	1.0850	2.1787	2.4717	3.0907	2.5527	2.5562		3.0834	2.4712
H9	2.7741	2.2021	1.0839	2.4993	2.5450	3.7726	3.1465	3.0834		1.8266
H10	3.4959	2.2141	1.0832	2.5025	3.7852	4.3435	3.7961	2.4712	1.8266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.760	C1	C2	S4	118.516
C1	C2	H8	114.986	C2	C1	H5	110.906
C2	C1	H6	111.197	C2	C1	H7	110.060
C2	C3	S4	66.844	C2	C3	H9	117.781
C2	C3	H10	118.915	C2	S4	C3	47.054
C3	C2	S4	66.103	C3	C2	H8	115.654
S4	C2	H8	111.721	S4	C3	H9	114.650
S4	C3	H10	114.949	H5	C1	H6	108.158
H5	C1	H7	108.457	H6	C1	H7	107.962
H9	C3	H10	114.893

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

using model chemistry: B3LYP/TZVP

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	-0.318
2	C	-0.115
3	C	-0.324
4	S	-0.107
5	H	0.119
6	H	0.130
7	H	0.114
8	H	0.178
9	H	0.160
10	H	0.163

	x	y	z	Total
	-1.735	1.377	0.288	2.234
CHELPG
AIM
ESP

	x	y	z
x	9.018	-0.596	-0.366
y	-0.596	7.839	-0.120
z	-0.366	-0.120	6.260

<r²>	104.868
(<r²>)^1/2	10.241

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

using model chemistry: B3LYP/TZVP

States and conformations

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