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	hartrees
Energy at 0K	-515.920728
Energy at 298.15K	-515.927371
HF Energy	-515.693437
Nuclear repulsion energy	159.970677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3100	3.63
2	A	3166	3038	14.08
3	A	3141	3013	15.70
4	A	3135	3008	8.62
5	A	3114	2987	13.23
6	A	3045	2921	26.68
7	A	1510	1449	5.85
8	A	1502	1441	3.83
9	A	1491	1430	5.81
10	A	1426	1368	5.02
11	A	1392	1335	6.89
12	A	1201	1152	1.63
13	A	1197	1149	2.10
14	A	1105	1060	17.83
15	A	1069	1025	6.56
16	A	1026	984	2.60
17	A	943	904	3.50
18	A	927	890	1.90
19	A	891	854	2.29
20	A	644	618	5.55
21	A	612	587	19.03
22	A	386	370	0.14
23	A	302	290	1.79
24	A	235	226	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.777	-0.297	-0.179
C2	-0.515	0.157	0.501
C3	0.380	1.142	-0.148
S4	1.088	-0.526	-0.055
H5	-1.639	-0.386	-1.255
H6	-2.111	-1.264	0.197
H7	-2.574	0.426	0.006
H8	-0.597	0.231	1.579
H9	0.113	1.498	-1.137
H10	0.864	1.904	0.451

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5037	2.5927	2.8765	1.0891	1.0898	1.0922	2.1817	2.7763	3.4949
C2	1.5037		1.4808	1.8290	2.1550	2.1582	2.1350	1.0834	2.2077	2.2262
C3	2.5927	1.4808		1.8152	2.7632	3.4800	3.0428	2.1835	1.0836	1.0833
S4	2.8765	1.8290	1.8152		2.9824	3.2925	3.7842	2.4667	2.4932	2.4925
H5	1.0891	2.1550	2.7632	2.9824		1.7619	1.7678	3.0821	2.5748	3.7972
H6	1.0898	2.1582	3.4800	3.2925	1.7619		1.7628	2.5365	3.7880	4.3529
H7	1.0922	2.1350	3.0428	3.7842	1.7678	1.7628		2.5338	3.1097	3.7683
H8	2.1817	1.0834	2.1835	2.4667	3.0821	2.5365	2.5338		3.0794	2.4913
H9	2.7763	2.2077	1.0836	2.4932	2.5748	3.7880	3.1097	3.0794		1.8027
H10	3.4949	2.2262	1.0833	2.4925	3.7972	4.3529	3.7683	2.4913	1.8027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.620	C1	C2	S4	119.014
C1	C2	H8	113.996	C2	C1	H5	111.433
C2	C1	H6	111.649	C2	C1	H7	109.643
C2	C3	S4	66.512	C2	C3	H9	118.005
C2	C3	H10	119.698	C2	S4	C3	47.948
C3	C2	S4	65.540	C3	C2	H8	115.892
S4	C2	H8	113.268	S4	C3	H9	116.360
S4	C3	H10	116.320	H5	C1	H6	107.923
H5	C1	H7	108.279	H6	C1	H7	107.780
H9	C3	H10	112.586

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.309
2	C	-0.065
3	C	-0.213
4	S	-0.162
5	H	0.111
6	H	0.118
7	H	0.108
8	H	0.145
9	H	0.130
10	H	0.136

	x	y	z	Total
	-1.617	1.314	0.276	2.101
CHELPG
AIM
ESP

	x	y	z
x	8.928	-0.569	-0.268
y	-0.569	7.790	-0.044
z	-0.268	-0.044	6.315

<r²>	103.864
(<r²>)^1/2	10.191

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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