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	hartrees
Energy at 0K	-516.017698
Energy at 298.15K	-516.024702
Nuclear repulsion energy	161.000551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3051	24.06
2	A'	3164	2995	13.87
3	A'	3145	2977	4.23
4	A'	3108	2942	32.92
5	A'	1553	1470	0.12
6	A'	1533	1451	6.41
7	A'	1286	1218	1.52
8	A'	1238	1171	0.85
9	A'	1001	947	3.18
10	A'	971	919	0.94
11	A'	851	806	5.11
12	A'	717	679	5.49
13	A'	535	507	5.92
14	A'	113	107	2.08
15	A"	3219	3047	2.43
16	A"	3144	2976	51.42
17	A"	1528	1446	1.61
18	A"	1357	1285	9.37
19	A"	1294	1225	10.53
20	A"	1234	1169	7.69
21	A"	1062	1005	0.12
22	A"	1033	978	0.52
23	A"	843	798	0.03
24	A"	651	616	3.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.307	1.097	0.000
C2	-0.187	-0.344	1.162
C3	-0.187	-0.344	-1.162
C4	-0.187	-1.357	0.000
H5	-1.169	-0.147	1.592
H6	0.548	-0.492	1.952
H7	-1.169	-0.147	-1.592
H8	0.548	-0.492	-1.952
H9	-1.035	-2.046	0.000
H10	0.731	-1.949	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.9160	1.9160	2.5028	2.5012	2.5280	2.5012	2.5280	3.4174	3.0753
C2	1.9160		2.3248	1.5417	1.0896	1.0882	2.9305	3.2029	2.2288	2.1840
C3	1.9160	2.3248		1.5417	2.9305	3.2029	1.0896	1.0882	2.2288	2.1840
C4	2.5028	1.5417	1.5417		2.2275	2.2576	2.2275	2.2576	1.0930	1.0926
H5	2.5012	1.0896	2.9305	2.2275		1.7873	3.1834	3.9522	2.4817	3.0646
H6	2.5280	1.0882	3.2029	2.2576	1.7873		3.9522	3.9032	2.9547	2.4425
H7	2.5012	2.9305	1.0896	2.2275	3.1834	3.9522		1.7873	2.4817	3.0646
H8	2.5280	3.2029	1.0882	2.2576	3.9522	3.9032	1.7873		2.9547	2.4425
H9	3.4174	2.2288	2.2288	1.0930	2.4817	2.9547	2.4817	2.9547		1.7692
H10	3.0753	2.1840	2.1840	1.0926	3.0646	2.4425	3.0646	2.4425	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	92.097	S1	C2	H5	109.561
S1	C2	H6	111.605	S1	C3	C4	92.097
S1	C3	H7	109.561	S1	C3	H8	111.605
C2	S1	C3	74.700	C2	C4	C3	97.874
C2	C4	H9	114.470	C2	C4	H10	110.855
C3	C4	H9	114.470	C3	C4	H10	110.855
C4	C2	H5	114.589	C4	C2	H6	117.233
C4	C3	H7	114.589	C4	C3	H8	117.233
H5	C2	H6	110.311	H7	C3	H8	110.311
H9	C4	H10	108.092

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	0.198
2	C	-0.554
3	C	-0.554
4	C	-0.289
5	H	0.208
6	H	0.206
7	H	0.208
8	H	0.206
9	H	0.181
10	H	0.191

	x	y	z	Total
	-0.749	-2.324	0.000	2.441
CHELPG
AIM
ESP

	x	y	z
x	5.456	0.725	0.000
y	0.725	7.393	0.000
z	0.000	0.000	6.993

<r²>	96.445
(<r²>)^1/2	9.821

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)