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	hartrees
Energy at 0K	-516.072699
Energy at 298.15K	-516.079770
Nuclear repulsion energy	164.335353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3019	29.36
2	A'	3153	2990	7.31
3	A'	3116	2955	16.73
4	A'	3100	2940	34.00
5	A'	1544	1464	1.26
6	A'	1513	1435	3.31
7	A'	1285	1218	1.90
8	A'	1223	1160	1.19
9	A'	1012	959	3.45
10	A'	971	921	0.25
11	A'	868	824	3.86
12	A'	725	688	3.43
13	A'	539	511	3.42
14	A'	144	136	1.93
15	A"	3179	3014	6.34
16	A"	3115	2954	60.21
17	A"	1518	1439	0.02
18	A"	1336	1267	2.50
19	A"	1278	1212	9.79
20	A"	1225	1161	7.51
21	A"	1060	1005	0.13
22	A"	1015	963	0.33
23	A"	844	800	0.07
24	A"	710	673	2.43

Atom	x (Å)	y (Å)	z (Å)
S1	0.348	1.035	0.000
C2	-0.211	-0.300	1.144
C3	-0.211	-0.300	-1.144
C4	-0.211	-1.327	0.000
H5	-1.202	-0.066	1.540
H6	0.480	-0.464	1.972
H7	-1.202	-0.066	-1.540
H8	0.480	-0.464	-1.972
H9	-1.048	-2.032	0.000
H10	0.720	-1.898	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8449	1.8449	2.4270	2.4464	2.4802	2.4464	2.4802	3.3698	2.9565
C2	1.8449		2.2878	1.5371	1.0925	1.0910	2.8705	3.1956	2.2379	2.1747
C3	1.8449	2.2878		1.5371	2.8705	3.1956	1.0925	1.0910	2.2379	2.1747
C4	2.4270	1.5371	1.5371		2.2235	2.2606	2.2235	2.2606	1.0944	1.0926
H5	2.4464	1.0925	2.8705	2.2235		1.7819	3.0799	3.9141	2.5025	3.0699
H6	2.4802	1.0910	3.1956	2.2606	1.7819		3.9141	3.9433	2.9466	2.4499
H7	2.4464	2.8705	1.0925	2.2235	3.0799	3.9141		1.7819	2.5025	3.0699
H8	2.4802	3.1956	1.0910	2.2606	3.9141	3.9433	1.7819		2.9466	2.4499
H9	3.3698	2.2379	2.2379	1.0944	2.5025	2.9466	2.5025	2.9466		1.7732
H10	2.9565	2.1747	2.1747	1.0926	3.0699	2.4499	3.0699	2.4499	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.256	S1	C2	H5	110.137
S1	C2	H6	112.764	S1	C3	C4	91.256
S1	C3	H7	110.137	S1	C3	H8	112.764
C2	S1	C3	76.638	C2	C4	C3	96.183
C2	C4	H9	115.498	C2	C4	H10	110.438
C3	C4	H9	115.498	C3	C4	H10	110.438
C4	C2	H5	114.407	C4	C2	H6	117.673
C4	C3	H7	114.407	C4	C3	H8	117.673
H5	C2	H6	109.391	H7	C3	H8	109.391
H9	C4	H10	108.352

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: mPW1PW91/6-31G*

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	0.084
2	C	-0.473
3	C	-0.473
4	C	-0.328
5	H	0.203
6	H	0.204
7	H	0.203
8	H	0.204
9	H	0.183
10	H	0.193

	x	y	z	Total
	-0.763	-1.946	0.000	2.090
CHELPG
AIM
ESP

<r²>	92.913
(<r²>)^1/2	9.639

All results from a given calculation for C3H6S (Thietane)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₃H₆S (Thietane)