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	hartrees
Energy at 0K	-516.115612
Energy at 298.15K	-516.122208
Nuclear repulsion energy	158.992479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3099	4.30
2	A	3150	3037	16.74
3	A	3126	3014	17.36
4	A	3123	3011	7.15
5	A	3100	2989	15.32
6	A	3031	2922	31.85
7	A	1501	1447	8.62
8	A	1499	1445	4.18
9	A	1484	1431	6.28
10	A	1421	1370	5.38
11	A	1385	1335	7.66
12	A	1195	1152	3.94
13	A	1189	1147	2.26
14	A	1098	1059	24.29
15	A	1068	1030	8.43
16	A	1021	984	3.26
17	A	936	902	4.26
18	A	924	891	2.48
19	A	883	852	2.81
20	A	637	614	9.14
21	A	603	582	20.70
22	A	388	374	0.25
23	A	299	288	1.83
24	A	231	223	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.786	-0.309	-0.178
C2	-0.521	0.165	0.502
C3	0.365	1.157	-0.153
S4	1.101	-0.527	-0.054
H5	-1.647	-0.375	-1.261
H6	-2.084	-1.296	0.188
H7	-2.607	0.391	0.027
H8	-0.585	0.234	1.587
H9	0.106	1.485	-1.157
H10	0.854	1.911	0.460

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5123	2.6037	2.8980	1.0941	1.0943	1.0979	2.2032	2.7853	3.5076
C2	1.5123		1.4827	1.8497	2.1603	2.1630	2.1507	1.0890	2.2106	2.2225
C3	2.6037	1.4827		1.8402	2.7613	3.4838	3.0747	2.1864	1.0878	1.0870
S4	2.8980	1.8497	1.8402		3.0049	3.2859	3.8206	2.4728	2.5006	2.5039
H5	1.0941	2.1603	2.7613	3.0049		1.7718	1.7796	3.1002	2.5580	3.7998
H6	1.0943	2.1630	3.4838	3.2859	1.7718		1.7737	2.5593	3.7871	4.3581
H7	1.0979	2.1507	3.0747	3.8206	1.7796	1.7737		2.5590	3.1557	3.8042
H8	2.2032	1.0890	2.1864	2.4728	3.1002	2.5593	2.5590		3.0936	2.4801
H9	2.7853	2.2106	1.0878	2.5006	2.5580	3.7871	3.1557	3.0936		1.8311
H10	3.5076	2.2225	1.0870	2.5039	3.7998	4.3581	3.8042	2.4801	1.8311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.769	C1	C2	S4	118.740
C1	C2	H8	114.793	C2	C1	H5	110.949
C2	C1	H6	111.147	C2	C1	H7	109.951
C2	C3	S4	66.644	C2	C3	H9	117.818
C2	C3	H10	118.935	C2	S4	C3	47.383
C3	C2	S4	65.973	C3	C2	H8	115.615
S4	C2	H8	111.972	S4	C3	H9	114.863
S4	C3	H10	115.171	H5	C1	H6	108.128
H5	C1	H7	108.557	H6	C1	H7	108.015
H9	C3	H10	114.695

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.495	-0.222
2	C	-0.054	0.093
3	C	-0.393	-0.277
4	S	-0.058	-0.215
5	H	0.157	0.066
6	H	0.160	0.092
7	H	0.152	0.071
8	H	0.176	0.078
9	H	0.176	0.169
10	H	0.179	0.144

	x	y	z	Total
	-1.781	1.438	0.292	2.307
CHELPG
AIM
ESP	-1.829	1.466	0.340	2.369

	x	y	z
x	9.115	-0.639	-0.171
y	-0.639	7.855	0.075
z	-0.171	0.075	6.721

<r²>	105.172
(<r²>)^1/2	10.255

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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