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	hartrees
Energy at 0K	-513.399513
Energy at 298.15K	-513.405876
Nuclear repulsion energy	154.122439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3164	4.09
2	A	3113	3096	7.83
3	A	3084	3067	6.38
4	A	3057	3041	9.62
5	A	3028	3011	11.29
6	A	2960	2943	22.32
7	A	1526	1517	8.29
8	A	1511	1502	5.07
9	A	1479	1471	6.42
10	A	1427	1419	5.90
11	A	1359	1352	6.33
12	A	1186	1179	2.30
13	A	1143	1136	4.22
14	A	1070	1064	21.55
15	A	1029	1023	14.54
16	A	985	979	0.95
17	A	930	925	9.60
18	A	847	842	5.62
19	A	835	830	2.37
20	A	531	528	16.92
21	A	505	503	6.51
22	A	383	381	0.43
23	A	273	271	3.40
24	A	222	221	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.787	-0.397	-0.185
C2	-0.578	0.197	0.520
C3	0.259	1.223	-0.170
S4	1.177	-0.516	-0.047
H5	-1.599	-0.485	-1.266
H6	-2.019	-1.398	0.211
H7	-2.670	0.250	-0.025
H8	-0.637	0.265	1.609
H9	-0.002	1.491	-1.195
H10	0.744	1.996	0.426

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5207	2.6095	2.9695	1.1007	1.1014	1.1066	2.2320	2.7877	3.5367
C2	1.5207		1.4933	1.9772	2.1677	2.1713	2.1629	1.0923	2.2250	2.2351
C3	2.6095	1.4933		1.9697	2.7508	3.4929	3.0898	2.2102	1.0912	1.0905
S4	2.9695	1.9772	1.9697		3.0319	3.3250	3.9227	2.5770	2.5957	2.5926
H5	1.1007	2.1677	2.7508	3.0319		1.7870	1.7967	3.1234	2.5414	3.8088
H6	1.1014	2.1713	3.4929	3.3250	1.7870		1.7882	2.5749	3.7937	4.3819
H7	1.1066	2.1629	3.0898	3.9227	1.7967	1.7882		2.6090	3.1666	3.8614
H8	2.2320	1.0923	2.2102	2.5770	3.1234	2.5749	2.6090		3.1257	2.5109
H9	2.7877	2.2250	1.0912	2.5957	2.5414	3.7937	3.1666	3.1257		1.8544
H10	3.5367	2.2351	1.0905	2.5926	3.8088	4.3819	3.8614	2.5109	1.8544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.943	C1	C2	S4	115.576
C1	C2	H8	116.379	C2	C1	H5	110.545
C2	C1	H6	110.786	C2	C1	H7	109.816
C2	C3	S4	68.035	C2	C3	H9	118.002
C2	C3	H10	118.948	C2	S4	C3	44.462
C3	C2	S4	67.503	C3	C2	H8	116.624
S4	C2	H8	110.867	S4	C3	H9	112.818
S4	C3	H10	112.624	H5	C1	H6	108.492
H5	C1	H7	108.974	H6	C1	H7	108.168
H9	C3	H10	116.414

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

using model chemistry: BLYP/3-21G

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	-0.510
2	C	-0.360
3	C	-0.480
4	S	0.081
5	H	0.201
6	H	0.202
7	H	0.191
8	H	0.225
9	H	0.224
10	H	0.227

	x	y	z	Total
	-2.126	1.498	0.257	2.613
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	109.683
(<r²>)^1/2	10.473

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

using model chemistry: BLYP/3-21G

States and conformations

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