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	hartrees
Energy at 0K	-515.788411
Energy at 298.15K
HF Energy	-515.610985
Nuclear repulsion energy	163.917373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3184	3021	33.59	47.18	0.63	0.77
2	A'	3152	2991	8.84	64.83	0.64	0.78
3	A'	3119	2959	16.35	234.67	0.08	0.14
4	A'	3101	2941	35.65	88.22	0.31	0.48
5	A'	1561	1481	1.87	14.94	0.54	0.70
6	A'	1532	1454	2.63	20.65	0.75	0.86
7	A'	1298	1232	3.74	2.87	0.33	0.50
8	A'	1235	1171	0.98	9.84	0.74	0.85
9	A'	1017	965	3.60	11.06	0.73	0.84
10	A'	966	917	0.17	10.50	0.09	0.17
11	A'	876	831	2.97	7.87	0.21	0.34
12	A'	720	683	3.13	11.02	0.14	0.24
13	A'	542	514	2.96	6.70	0.54	0.70
14	A'	157	149	1.71	0.89	0.42	0.60
15	A"	3180	3017	7.30	112.46	0.75	0.86
16	A"	3118	2958	60.31	7.63	0.75	0.86
17	A"	1535	1456	0.40	5.08	0.75	0.86
18	A"	1347	1277	1.74	2.37	0.75	0.86
19	A"	1286	1220	13.41	3.53	0.75	0.86
20	A"	1228	1165	7.60	9.83	0.75	0.86
21	A"	1062	1008	0.09	3.59	0.75	0.86
22	A"	1011	959	0.20	8.92	0.75	0.86
23	A"	852	808	0.07	1.32	0.75	0.86
24	A"	693	657	2.24	10.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.370	1.034	0.000
C2	-0.223	-0.295	1.145
C3	-0.223	-0.295	-1.145
C4	-0.223	-1.326	0.000
H5	-1.222	-0.069	1.524
H6	0.446	-0.497	1.982
H7	-1.222	-0.069	-1.524
H8	0.446	-0.497	-1.982
H9	-1.059	-2.031	0.000
H10	0.709	-1.895	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8520	1.8520	2.4334	2.4648	2.5058	2.4648	2.5058	3.3820	2.9487
C2	1.8520		2.2902	1.5407	1.0919	1.0905	2.8592	3.2043	2.2415	2.1770
C3	1.8520	2.2902		1.5407	2.8592	3.2043	1.0919	1.0905	2.2415	2.1770
C4	2.4334	1.5407	1.5407		2.2135	2.2502	2.2135	2.2502	1.0940	1.0921
H5	2.4648	1.0919	2.8592	2.2135		1.7817	3.0489	3.9064	2.4893	3.0633
H6	2.5058	1.0905	3.2043	2.2502	1.7817		3.9064	3.9640	2.9238	2.4395
H7	2.4648	2.8592	1.0919	2.2135	3.0489	3.9064		1.7817	2.4893	3.0633
H8	2.5058	3.2043	1.0905	2.2502	3.9064	3.9640	1.7817		2.9238	2.4395
H9	3.3820	2.2415	2.2415	1.0940	2.4893	2.9238	2.4893	2.9238		1.7740
H10	2.9487	2.1770	2.1770	1.0921	3.0633	2.4395	3.0633	2.4395	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.186	S1	C2	H5	111.056
S1	C2	H6	114.270	S1	C3	C4	91.186
S1	C3	H7	111.056	S1	C3	H8	114.270
C2	S1	C3	76.388	C2	C4	C3	96.015
C2	C4	H9	115.540	C2	C4	H10	110.396
C3	C4	H9	115.540	C3	C4	H10	110.396
C4	C2	H5	113.349	C4	C2	H6	116.522
C4	C3	H7	113.349	C4	C3	H8	116.522
H5	C2	H6	109.453	H7	C3	H8	109.453
H9	C4	H10	108.483

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B2PLYP=FULLultrafine/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	0.068
2	C	-0.414
3	C	-0.414
4	C	-0.286
5	H	0.179
6	H	0.180
7	H	0.179
8	H	0.180
9	H	0.159
10	H	0.170

	x	y	z	Total
	-0.793	-1.906	0.000	2.064
CHELPG
AIM
ESP

	x	y	z
x	5.758	0.703	0.000
y	0.703	7.126	-0.000
z	0.000	-0.000	6.936

<r²>	93.543
(<r²>)^1/2	9.672

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for C₃H₆S (Thietane)