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	hartrees
Energy at 0K	-516.082002
Energy at 298.15K	-516.089052
Nuclear repulsion energy	164.484317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3014	29.36
2	A'	3103	2984	7.65
3	A'	3070	2952	20.75
4	A'	3055	2938	36.68
5	A'	1502	1444	0.59
6	A'	1477	1420	3.65
7	A'	1247	1199	0.74
8	A'	1201	1155	0.92
9	A'	984	947	1.92
10	A'	953	917	0.41
11	A'	854	821	3.09
12	A'	710	682	2.62
13	A'	531	511	3.22
14	A'	143	138	1.47
15	A"	3129	3009	7.99
16	A"	3069	2952	60.37
17	A"	1476	1420	0.12
18	A"	1308	1258	3.07
19	A"	1255	1207	5.70
20	A"	1191	1145	5.87
21	A"	1033	993	0.11
22	A"	995	957	0.23
23	A"	823	791	0.00
24	A"	694	667	1.99

Atom	x (Å)	y (Å)	z (Å)
S1	0.350	1.033	0.000
C2	-0.212	-0.300	1.145
C3	-0.212	-0.300	-1.145
C4	-0.212	-1.324	0.000
H5	-1.201	-0.064	1.539
H6	0.478	-0.465	1.969
H7	-1.201	-0.064	-1.539
H8	0.478	-0.465	-1.969
H9	-1.047	-2.027	0.000
H10	0.716	-1.896	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8449	1.8449	2.4228	2.4446	2.4775	2.4446	2.4775	3.3642	2.9514
C2	1.8449		2.2891	1.5353	1.0899	1.0880	2.8691	3.1936	2.2338	2.1717
C3	1.8449	2.2891		1.5353	2.8691	3.1936	1.0899	1.0880	2.2338	2.1717
C4	2.4228	1.5353	1.5353		2.2203	2.2564	2.2203	2.2564	1.0919	1.0901
H5	2.4446	1.0899	2.8691	2.2203		1.7788	3.0772	3.9094	2.4988	3.0648
H6	2.4775	1.0880	3.1936	2.2564	1.7788		3.9094	3.9383	2.9402	2.4455
H7	2.4446	2.8691	1.0899	2.2203	3.0772	3.9094		1.7788	2.4988	3.0648
H8	2.4775	3.1936	1.0880	2.2564	3.9094	3.9383	1.7788		2.9402	2.4455
H9	3.3642	2.2338	2.2338	1.0919	2.4988	2.9402	2.4988	2.9402		1.7677
H10	2.9514	2.1717	2.1717	1.0901	3.0648	2.4455	3.0648	2.4455	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.101	S1	C2	H5	110.141
S1	C2	H6	112.717	S1	C3	C4	91.101
S1	C3	H7	110.141	S1	C3	H8	112.717
C2	S1	C3	76.688	C2	C4	C3	96.399
C2	C4	H9	115.442	C2	C4	H10	110.472
C3	C4	H9	115.442	C3	C4	H10	110.472
C4	C2	H5	114.442	C4	C2	H6	117.649
C4	C3	H7	114.442	C4	C3	H8	117.649
H5	C2	H6	109.525	H7	C3	H8	109.525
H9	C4	H10	108.221

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B3PW91/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	S	-0.146
2	C	-0.143
3	C	-0.143
4	C	-0.168
5	H	0.103
6	H	0.103
7	H	0.103
8	H	0.103
9	H	0.089
10	H	0.097

	x	y	z	Total
	-0.701	-1.829	0.000	1.959
CHELPG
AIM
ESP

<r²>	92.955
(<r²>)^1/2	9.641

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆S (Thietane)