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	hartrees
Energy at 0K	-516.006638
Energy at 298.15K	-516.013691
Nuclear repulsion energy	164.029534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3023	33.48
2	A'	3130	2995	7.30
3	A'	3094	2960	18.97
4	A'	3079	2945	35.52
5	A'	1535	1469	1.59
6	A'	1506	1441	3.32
7	A'	1279	1223	2.37
8	A'	1217	1165	1.12
9	A'	1003	959	3.80
10	A'	964	922	0.38
11	A'	863	826	3.74
12	A'	721	690	3.24
13	A'	536	513	3.11
14	A'	143	137	1.79
15	A"	3155	3019	7.49
16	A"	3092	2958	64.22
17	A"	1509	1443	0.10
18	A"	1329	1271	2.41
19	A"	1271	1216	11.60
20	A"	1215	1162	8.97
21	A"	1052	1007	0.09
22	A"	1011	967	0.22
23	A"	840	804	0.09
24	A"	700	670	2.15

Atom	x (Å)	y (Å)	z (Å)
S1	0.350	1.039	0.000
C2	-0.211	-0.298	1.146
C3	-0.211	-0.298	-1.146
C4	-0.211	-1.326	0.000
H5	-1.209	-0.085	1.542
H6	0.473	-0.493	1.975
H7	-1.209	-0.085	-1.542
H8	0.473	-0.493	-1.975
H9	-1.050	-2.032	0.000
H10	0.721	-1.899	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8479	1.8479	2.4300	2.4639	2.5028	2.4639	2.5028	3.3742	2.9611
C2	1.8479		2.2921	1.5394	1.0944	1.0928	2.8754	3.2015	2.2410	2.1785
C3	1.8479	2.2921		1.5394	2.8754	3.2015	1.0944	1.0928	2.2410	2.1785
C4	2.4300	1.5394	1.5394		2.2166	2.2501	2.2166	2.2501	1.0961	1.0943
H5	2.4639	1.0944	2.8754	2.2166		1.7843	3.0845	3.9204	2.4885	3.0648
H6	2.5028	1.0928	3.2015	2.2501	1.7843		3.9204	3.9506	2.9304	2.4370
H7	2.4639	2.8754	1.0944	2.2166	3.0845	3.9204		1.7843	2.4885	3.0648
H8	2.5028	3.2015	1.0928	2.2501	3.9204	3.9506	1.7843		2.9304	2.4370
H9	3.3742	2.2410	2.2410	1.0961	2.4885	2.9304	2.4885	2.9304		1.7755
H10	2.9611	2.1785	2.1785	1.0943	3.0648	2.4370	3.0648	2.4370	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.214	S1	C2	H5	111.138
S1	C2	H6	114.197	S1	C3	C4	91.214
S1	C3	H7	111.138	S1	C3	H8	114.197
C2	S1	C3	76.661	C2	C4	C3	96.230
C2	C4	H9	115.464	C2	C4	H10	110.479
C3	C4	H9	115.464	C3	C4	H10	110.479
C4	C2	H5	113.540	C4	C2	H6	116.456
C4	C3	H7	113.540	C4	C3	H8	116.456
H5	C2	H6	109.330	H7	C3	H8	109.330
H9	C4	H10	108.308

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B3PW91/6-31G*

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	ESP
1	S	0.086	-0.284
2	C	-0.462	0.111
3	C	-0.462	0.111
4	C	-0.320	-0.428
5	H	0.198	0.046
6	H	0.199	0.059
7	H	0.198	0.046
8	H	0.199	0.059
9	H	0.177	0.142
10	H	0.188	0.137

	x	y	z	Total
	-0.757	-1.939	0.000	2.082
CHELPG
AIM
ESP	-0.773	-1.963	0.000	2.110

<r²>	93.213
(<r²>)^1/2	9.655

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₃H₆S (Thietane)