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	hartrees
Energy at 0K	-516.022515
Energy at 298.15K	-516.029550
Nuclear repulsion energy	164.338540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3026	26.91
2	A'	3117	2997	5.87
3	A'	3078	2959	19.11
4	A'	3064	2946	32.26
5	A'	1500	1442	1.49
6	A'	1475	1418	2.59
7	A'	1252	1204	2.04
8	A'	1201	1154	0.82
9	A'	984	946	1.93
10	A'	955	918	0.75
11	A'	854	821	3.59
12	A'	715	687	2.66
13	A'	534	514	2.88
14	A'	139	133	1.60
15	A"	3141	3020	6.51
16	A"	3076	2958	58.27
17	A"	1475	1418	0.19
18	A"	1309	1258	1.83
19	A"	1254	1206	7.64
20	A"	1191	1145	8.84
21	A"	1033	993	0.04
22	A"	1002	963	0.09
23	A"	822	790	0.03
24	A"	701	674	2.14

Atom	x (Å)	y (Å)	z (Å)
S1	0.342	1.036	0.000
C2	-0.206	-0.297	1.147
C3	-0.206	-0.297	-1.147
C4	-0.206	-1.324	0.000
H5	-1.201	-0.085	1.547
H6	0.482	-0.488	1.972
H7	-1.201	-0.085	-1.547
H8	0.482	-0.488	-1.972
H9	-1.042	-2.030	0.000
H10	0.725	-1.897	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8417	1.8417	2.4228	2.4557	2.4958	2.4557	2.4958	3.3641	2.9577
C2	1.8417		2.2939	1.5397	1.0931	1.0912	2.8799	3.1994	2.2404	2.1776
C3	1.8417	2.2939		1.5397	2.8799	3.1994	1.0931	1.0912	2.2404	2.1776
C4	2.4228	1.5397	1.5397		2.2179	2.2497	2.2179	2.2497	1.0946	1.0931
H5	2.4557	1.0931	2.8799	2.2179		1.7821	3.0947	3.9216	2.4906	3.0636
H6	2.4958	1.0912	3.1994	2.2497	1.7821		3.9216	3.9434	2.9312	2.4355
H7	2.4557	2.8799	1.0931	2.2179	3.0947	3.9216		1.7821	2.4906	3.0636
H8	2.4958	3.1994	1.0912	2.2497	3.9216	3.9434	1.7821		2.9312	2.4355
H9	3.3641	2.2404	2.2404	1.0946	2.4906	2.9312	2.4906	2.9312		1.7725
H10	2.9577	2.1776	2.1776	1.0931	3.0636	2.4355	3.0636	2.4355	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.085	S1	C2	H5	111.010
S1	C2	H6	114.183	S1	C3	C4	91.085
S1	C3	H7	111.010	S1	C3	H8	114.183
C2	S1	C3	77.035	C2	C4	C3	96.303
C2	C4	H9	115.495	C2	C4	H10	110.456
C3	C4	H9	115.495	C3	C4	H10	110.456
C4	C2	H5	113.709	C4	C2	H6	116.507
C4	C3	H7	113.709	C4	C3	H8	116.507
H5	C2	H6	109.348	H7	C3	H8	109.348
H9	C4	H10	108.232

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.130
2	C	-0.259
3	C	-0.259
4	C	-0.241
5	H	0.153
6	H	0.152
7	H	0.153
8	H	0.152
9	H	0.132
10	H	0.148

	x	y	z	Total
	-0.725	-1.913	0.000	2.045
CHELPG
AIM
ESP

	x	y	z
x	6.162	0.603	0.000
y	0.603	7.606	0.000
z	0.000	0.000	7.340

<r²>	92.856
(<r²>)^1/2	9.636

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₆S (Thietane)