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	hartrees
Energy at 0K	-515.925909
Energy at 298.15K	-515.932543
HF Energy	-515.694815
Nuclear repulsion energy	159.926463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3103	2.45
2	A	3163	3040	12.00
3	A	3139	3016	14.39
4	A	3132	3010	8.96
5	A	3111	2990	11.95
6	A	3042	2924	26.75
7	A	1510	1451	6.23
8	A	1502	1443	3.81
9	A	1490	1432	6.12
10	A	1425	1370	5.08
11	A	1391	1337	6.67
12	A	1199	1152	1.31
13	A	1196	1150	1.97
14	A	1104	1061	16.94
15	A	1066	1024	5.68
16	A	1025	985	2.36
17	A	942	905	3.26
18	A	925	888	1.75
19	A	889	854	2.12
20	A	641	616	5.92
21	A	609	585	19.99
22	A	386	371	0.11
23	A	301	290	1.74
24	A	233	224	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.777	-0.297	-0.179
C2	-0.515	0.157	0.501
C3	0.379	1.143	-0.148
S4	1.088	-0.526	-0.055
H5	-1.639	-0.385	-1.256
H6	-2.110	-1.264	0.197
H7	-2.574	0.426	0.007
H8	-0.597	0.230	1.579
H9	0.114	1.497	-1.137
H10	0.865	1.904	0.451

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5036	2.5928	2.8767	1.0893	1.0900	1.0924	2.1823	2.7769	3.4959
C2	1.5036		1.4808	1.8296	2.1553	2.1580	2.1343	1.0837	2.2079	2.2268
C3	2.5928	1.4808		1.8157	2.7633	3.4799	3.0428	2.1838	1.0838	1.0835
S4	2.8767	1.8296	1.8157		2.9831	3.2918	3.7844	2.4666	2.4930	2.4923
H5	1.0893	2.1553	2.7633	2.9831		1.7625	1.7683	3.0830	2.5747	3.7979
H6	1.0900	2.1580	3.4799	3.2918	1.7625		1.7635	2.5366	3.7882	4.3536
H7	1.0924	2.1343	3.0428	3.7844	1.7683	1.7635		2.5339	3.1108	3.7693
H8	2.1823	1.0837	2.1838	2.4666	3.0830	2.5366	2.5339		3.0804	2.4923
H9	2.7769	2.2079	1.0838	2.4930	2.5747	3.7882	3.1108	3.0804		1.8033
H10	3.4959	2.2268	1.0835	2.4923	3.7979	4.3536	3.7693	2.4923	1.8033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.634	C1	C2	S4	118.991
C1	C2	H8	114.034	C2	C1	H5	111.447
C2	C1	H6	111.624	C2	C1	H7	109.586
C2	C3	S4	66.526	C2	C3	H9	118.017
C2	C3	H10	119.737	C2	S4	C3	47.933
C3	C2	S4	65.541	C3	C2	H8	115.902
S4	C2	H8	113.197	S4	C3	H9	116.296
S4	C3	H10	116.255	H5	C1	H6	107.948
H5	C1	H7	108.293	H6	C1	H7	107.814
H9	C3	H10	112.620

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

using model chemistry: B2PLYP/aug-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	-0.749
2	C	-0.035
3	C	-0.612
4	S	-0.166
5	H	0.304
6	H	0.225
7	H	0.211
8	H	0.298
9	H	0.254
10	H	0.269

	x	y	z	Total
	-1.659	1.327	0.274	2.142
CHELPG
AIM
ESP

	x	y	z
x	9.756	-0.538	-0.107
y	-0.538	8.521	0.068
z	-0.107	0.068	7.410

<r²>	104.018
(<r²>)^1/2	10.199

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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