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	hartrees
Energy at 0K	-515.740948
Energy at 298.15K	-515.747907
HF Energy	-515.740948
Nuclear repulsion energy	163.005224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	3029	33.20
2	A'	3051	3001	6.36
3	A'	3013	2963	20.42
4	A'	2999	2950	38.27
5	A'	1489	1464	1.76
6	A'	1462	1438	2.96
7	A'	1232	1212	2.95
8	A'	1178	1159	1.19
9	A'	972	956	3.95
10	A'	938	922	0.66
11	A'	839	825	3.12
12	A'	692	681	3.15
13	A'	514	506	3.52
14	A'	150	147	1.76
15	A"	3075	3024	8.97
16	A"	3012	2962	61.74
17	A"	1463	1439	0.23
18	A"	1285	1264	1.66
19	A"	1228	1208	10.67
20	A"	1169	1150	9.33
21	A"	1016	999	0.12
22	A"	985	969	0.13
23	A"	817	803	0.12
24	A"	668	657	2.17

Atom	x (Å)	y (Å)	z (Å)
S1	0.374	1.039	0.000
C2	-0.226	-0.298	1.150
C3	-0.226	-0.298	-1.150
C4	-0.226	-1.330	0.000
H5	-1.233	-0.065	1.533
H6	0.449	-0.500	1.996
H7	-1.233	-0.065	-1.533
H8	0.449	-0.500	-1.996
H9	-1.068	-2.044	0.000
H10	0.716	-1.903	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8628	1.8628	2.4436	2.4806	2.5218	2.4806	2.5218	3.4036	2.9624
C2	1.8628		2.3004	1.5453	1.1028	1.1009	2.8757	3.2241	2.2542	2.1878
C3	1.8628	2.3004		1.5453	2.8757	3.2241	1.1028	1.1009	2.2542	2.1878
C4	2.4436	1.5453	1.5453		2.2281	2.2644	2.2281	2.2644	1.1045	1.1022
H5	2.4806	1.1028	2.8757	2.2281		1.7986	3.0662	3.9338	2.5083	3.0865
H6	2.5218	1.1009	3.2241	2.2644	1.7986		3.9338	3.9919	2.9444	2.4542
H7	2.4806	2.8757	1.1028	2.2281	3.0662	3.9338		1.7986	2.5083	3.0865
H8	2.5218	3.2241	1.1009	2.2644	3.9338	3.9919	1.7986		2.9444	2.4542
H9	3.4036	2.2542	2.2542	1.1045	2.5083	2.9444	2.5083	2.9444		1.7893
H10	2.9624	2.1878	2.1878	1.1022	3.0865	2.4542	3.0865	2.4542	1.7893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.132	S1	C2	H5	110.929
S1	C2	H6	114.150	S1	C3	C4	91.132
S1	C3	H7	110.929	S1	C3	H8	114.150
C2	S1	C3	76.262	C2	C4	C3	96.203
C2	C4	H9	115.582	C2	C4	H10	110.335
C3	C4	H9	115.582	C3	C4	H10	110.335
C4	C2	H5	113.523	C4	C2	H6	116.681
C4	C3	H7	113.523	C4	C3	H8	116.681
H5	C2	H6	109.408	H7	C3	H8	109.408
H9	C4	H10	108.358

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: PBEPBEultrafine/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	0.078
2	C	-0.436
3	C	-0.436
4	C	-0.294
5	H	0.187
6	H	0.187
7	H	0.187
8	H	0.187
9	H	0.164
10	H	0.176

	x	y	z	Total
	-0.784	-1.882	0.000	2.039
CHELPG
AIM
ESP

	x	y	z
x	5.926	0.739	-0.002
y	0.739	7.368	-0.006
z	-0.002	-0.006	7.132

<r²>	94.167
(<r²>)^1/2	9.704

All results from a given calculation for C3H6S (Thietane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₃H₆S (Thietane)