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	hartrees
Energy at 0K	-516.025638
Energy at 298.15K	-516.032092
Nuclear repulsion energy	157.171740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	3117	8.45
2	A	3052	3057	24.59
3	A	3033	3038	6.53
4	A	3022	3027	14.95
5	A	3009	3014	15.73
6	A	2939	2944	33.34
7	A	1427	1429	4.21
8	A	1422	1424	4.62
9	A	1408	1410	4.49
10	A	1357	1360	1.99
11	A	1326	1328	9.24
12	A	1152	1154	2.91
13	A	1143	1145	0.95
14	A	1039	1041	17.72
15	A	1012	1013	8.02
16	A	972	973	2.05
17	A	899	900	5.89
18	A	875	876	2.25
19	A	850	852	2.72
20	A	600	601	10.80
21	A	566	567	12.98
22	A	377	378	0.35
23	A	287	288	2.35
24	A	226	227	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.798	-0.320	-0.180
C2	-0.534	0.176	0.504
C3	0.360	1.172	-0.156
S4	1.116	-0.532	-0.053
H5	-1.658	-0.393	-1.276
H6	-2.092	-1.320	0.197
H7	-2.642	0.378	0.023
H8	-0.598	0.244	1.603
H9	0.106	1.498	-1.178
H10	0.857	1.935	0.463

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5204	2.6238	2.9253	1.1079	1.1085	1.1128	2.2222	2.8155	3.5424
C2	1.5204		1.4924	1.8802	2.1808	2.1813	2.1710	1.1032	2.2330	2.2433
C3	2.6238	1.4924		1.8668	2.7884	3.5135	3.1101	2.2077	1.1021	1.1014
S4	2.9253	1.8802	1.8668		3.0355	3.3129	3.8672	2.5067	2.5315	2.5340
H5	1.1079	2.1808	2.7884	3.0355		1.7941	1.8025	3.1338	2.5878	3.8431
H6	1.1085	2.1813	3.5135	3.3129	1.7941		1.7930	2.5797	3.8290	4.4002
H7	1.1128	2.1710	3.1101	3.8672	1.8025	1.7930		2.5867	3.2008	3.8546
H8	2.2222	1.1032	2.2077	2.5067	3.1338	2.5797	2.5867		3.1307	2.5055
H9	2.8155	2.2330	1.1021	2.5315	2.5878	3.8290	3.2008	3.1307		1.8564
H10	3.5424	2.2433	1.1014	2.5340	3.8431	4.4002	3.8546	2.5055	1.8564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.118	C1	C2	S4	118.301
C1	C2	H8	114.844	C2	C1	H5	111.178
C2	C1	H6	111.175	C2	C1	H7	110.105
C2	C3	S4	67.000	C2	C3	H9	117.997
C2	C3	H10	118.962	C2	S4	C3	46.941
C3	C2	S4	66.059	C3	C2	H8	115.736
S4	C2	H8	111.661	S4	C3	H9	114.539
S4	C3	H10	114.772	H5	C1	H6	108.091
H5	C1	H7	108.527	H6	C1	H7	107.648
H9	C3	H10	114.800

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

using model chemistry: BLYP/cc-pVDZ

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	0.083
2	C	-0.123
3	C	0.020
4	S	-0.120
5	H	0.015
6	H	0.022
7	H	0.016
8	H	0.013
9	H	0.034
10	H	0.039

	x	y	z	Total
	-1.568	1.219	0.260	2.003
CHELPG
AIM
ESP

	x	y	z
x	8.532	-0.541	-0.299
y	-0.541	7.343	-0.066
z	-0.299	-0.066	5.808

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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