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	hartrees
Energy at 0K	-513.503109
Energy at 298.15K	-513.510160
HF Energy	-513.503109
Nuclear repulsion energy	162.856262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3052	13.49
2	A'	3176	3008	4.46
3	A'	3160	2993	4.71
4	A'	3122	2957	17.57
5	A'	1565	1482	1.39
6	A'	1532	1452	5.94
7	A'	1304	1235	0.69
8	A'	1241	1175	1.14
9	A'	1002	950	3.83
10	A'	937	888	0.13
11	A'	852	807	5.74
12	A'	735	696	4.37
13	A'	559	530	2.29
14	A'	118	112	1.40
15	A"	3218	3048	0.78
16	A"	3159	2993	40.87
17	A"	1545	1464	1.23
18	A"	1348	1277	9.84
19	A"	1303	1234	14.43
20	A"	1246	1180	3.48
21	A"	1094	1036	0.03
22	A"	983	931	0.76
23	A"	844	800	0.04
24	A"	699	662	2.08

Atom	x (Å)	y (Å)	z (Å)
S1	0.273	1.070	0.000
C2	-0.164	-0.310	1.161
C3	-0.164	-0.310	-1.161
C4	-0.164	-1.357	0.000
H5	-1.152	-0.162	1.601
H6	0.577	-0.478	1.942
H7	-1.152	-0.162	-1.601
H8	0.577	-0.478	-1.942
H9	-1.020	-2.033	0.000
H10	0.762	-1.933	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8560	1.8560	2.4659	2.4718	2.5018	2.4718	2.5018	3.3618	3.0427
C2	1.8560		2.3227	1.5635	1.0909	1.0894	2.9373	3.1948	2.2473	2.2003
C3	1.8560	2.3227		1.5635	2.9373	3.1948	1.0909	1.0894	2.2473	2.2003
C4	2.4659	1.5635	1.5635		2.2285	2.2565	2.2285	2.2565	1.0909	1.0911
H5	2.4718	1.0909	2.9373	2.2285		1.7901	3.2021	3.9546	2.4664	3.0601
H6	2.5018	1.0894	3.1948	2.2565	1.7901		3.9546	3.8833	2.9563	2.4334
H7	2.4718	2.9373	1.0909	2.2285	3.2021	3.9546		1.7901	2.4664	3.0601
H8	2.5018	3.1948	1.0894	2.2565	3.9546	3.8833	1.7901		2.9563	2.4334
H9	3.3618	2.2473	2.2473	1.0909	2.4664	2.9563	2.4664	2.9563		1.7853
H10	3.0427	2.2003	2.2003	1.0911	3.0601	2.4334	3.0601	2.4334	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.892	S1	C2	H5	111.365
S1	C2	H6	113.737	S1	C3	C4	91.892
S1	C3	H7	111.365	S1	C3	H8	113.737
C2	S1	C3	77.474	C2	C4	C3	95.943
C2	C4	H9	114.525	C2	C4	H10	110.707
C3	C4	H9	114.525	C3	C4	H10	110.707
C4	C2	H5	112.984	C4	C2	H6	115.389
C4	C3	H7	112.984	C4	C3	H8	115.389
H5	C2	H6	110.379	H7	C3	H8	110.379
H9	C4	H10	109.805

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: M06-2X/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	S	0.162
2	C	-0.559
3	C	-0.559
4	C	-0.407
5	H	0.230
6	H	0.229
7	H	0.230
8	H	0.229
9	H	0.217
10	H	0.228

	x	y	z	Total
	-0.563	-1.946	0.000	2.026
CHELPG
AIM
ESP

	x	y	z
x	5.184	0.563	0.000
y	0.563	6.869	0.000
z	0.000	0.000	6.736

<r²>	94.721
(<r²>)^1/2	9.732

All results from a given calculation for C3H6S (Thietane)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₃H₆S (Thietane)