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	hartrees
Energy at 0K	-516.094437
Energy at 298.15K	-516.101386
HF Energy	-516.094437
Nuclear repulsion energy	163.468701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3031	45.36
2	A'	3044	3001	7.98
3	A'	3010	2967	28.32
4	A'	2996	2954	46.74
5	A'	1476	1456	1.02
6	A'	1457	1436	2.69
7	A'	1222	1205	1.98
8	A'	1179	1163	0.72
9	A'	962	948	2.34
10	A'	923	910	0.29
11	A'	832	820	2.25
12	A'	683	673	2.67
13	A'	515	508	3.52
14	A'	136	134	1.33
15	A"	3069	3026	12.25
16	A"	3008	2966	76.66
17	A"	1452	1432	0.10
18	A"	1284	1266	2.30
19	A"	1232	1215	7.06
20	A"	1161	1145	7.60
21	A"	1011	997	0.05
22	A"	969	955	0.11
23	A"	810	798	0.01
24	A"	650	640	2.32

Atom	x (Å)	y (Å)	z (Å)
S1	0.356	1.043	0.000
C2	-0.215	-0.302	1.150
C3	-0.215	-0.302	-1.150
C4	-0.215	-1.329	0.000
H5	-1.212	-0.080	1.540
H6	0.468	-0.496	1.978
H7	-1.212	-0.080	-1.540
H8	0.468	-0.496	-1.978
H9	-1.055	-2.033	0.000
H10	0.716	-1.903	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8599	1.8599	2.4403	2.4682	2.5089	2.4682	2.5089	3.3839	2.9675
C2	1.8599		2.3006	1.5423	1.0932	1.0912	2.8777	3.2084	2.2411	2.1797
C3	1.8599	2.3006		1.5423	2.8777	3.2084	1.0932	1.0912	2.2411	2.1797
C4	2.4403	1.5423	1.5423		2.2198	2.2531	2.2198	2.2531	1.0951	1.0931
H5	2.4682	1.0932	2.8777	2.2198		1.7860	3.0800	3.9213	2.4920	3.0677
H6	2.5089	1.0912	3.2084	2.2531	1.7860		3.9213	3.9569	2.9320	2.4402
H7	2.4682	2.8777	1.0932	2.2198	3.0800	3.9213		1.7860	2.4920	3.0677
H8	2.5089	3.2084	1.0912	2.2531	3.9213	3.9569	1.7860		2.9320	2.4402
H9	3.3839	2.2411	2.2411	1.0951	2.4920	2.9320	2.4920	2.9320		1.7751
H10	2.9675	2.1797	2.1797	1.0931	3.0677	2.4402	3.0677	2.4402	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.171	S1	C2	H5	110.699
S1	C2	H6	113.900	S1	C3	C4	91.171
S1	C3	H7	110.699	S1	C3	H8	113.900
C2	S1	C3	76.409	C2	C4	C3	96.467
C2	C4	H9	115.319	C2	C4	H10	110.445
C3	C4	H9	115.319	C3	C4	H10	110.445
C4	C2	H5	113.668	C4	C2	H6	116.606
C4	C3	H7	113.668	C4	C3	H8	116.606
H5	C2	H6	109.692	H7	C3	H8	109.692
H9	C4	H10	108.428

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B97D3/cc-pVTZ

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	-0.143
2	C	-0.120
3	C	-0.120
4	C	-0.135
5	H	0.090
6	H	0.091
7	H	0.090
8	H	0.091
9	H	0.075
10	H	0.081

	x	y	z	Total
	-0.692	-1.799	0.000	1.927
CHELPG
AIM
ESP

	x	y	z
x	6.581	0.838	0.000
y	0.838	8.527	0.000
z	0.000	0.000	8.208

<r²>	93.994
(<r²>)^1/2	9.695

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆S (Thietane)