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	hartrees
Energy at 0K	-510.293966
Energy at 298.15K	-510.300907
Nuclear repulsion energy	162.265002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3096	2.84
2	A'	3431	3062	9.31
3	A'	3352	2992	3.02
4	A'	3318	2961	0.00
5	A'	1683	1502	0.43
6	A'	1657	1479	0.43
7	A'	1392	1242	0.15
8	A'	1300	1160	0.01
9	A'	1047	934	0.00
10	A'	1029	919	0.18
11	A'	912	814	0.00
12	A'	810	723	2.89
13	A'	646	577	0.00
14	A'	80	71	0.11
15	A"	3430	3061	0.00
16	A"	3316	2959	10.60
17	A"	1668	1488	2.10
18	A"	1421	1268	1.13
19	A"	1343	1199	0.00
20	A"	1331	1188	8.61
21	A"	1131	1010	0.00
22	A"	1082	966	0.03
23	A"	895	799	0.00
24	A"	842	752	0.43

Atom	x (Å)	y (Å)	z (Å)
S1	-0.001	1.104	0.000
C2	0.001	-0.323	1.170
C3	0.001	-0.323	-1.170
C4	0.001	-1.375	0.000
H5	-0.894	-0.377	1.815
H6	0.896	-0.375	1.814
H7	-0.894	-0.377	-1.815
H8	0.896	-0.375	-1.814
H9	-0.893	-2.020	0.000
H10	0.895	-2.020	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8453	1.8453	2.4790	2.5067	2.5068	2.5067	2.5068	3.2491	3.2498
C2	1.8453		2.3394	1.5730	1.1041	1.1041	3.1161	3.1154	2.2465	2.2463
C3	1.8453	2.3394		1.5730	3.1161	3.1154	1.1041	1.1041	2.2465	2.2463
C4	2.4790	1.5730	1.5730		2.2560	2.2561	2.2560	2.2561	1.1023	1.1023
H5	2.5067	1.1041	3.1161	2.2560		1.7894	3.6298	4.0460	2.4484	3.0316
H6	2.5068	1.1041	3.1154	2.2561	1.7894		4.0460	3.6277	3.0322	2.4481
H7	2.5067	3.1161	1.1041	2.2560	3.6298	4.0460		1.7894	2.4484	3.0316
H8	2.5068	3.1154	1.1041	2.2561	4.0460	3.6277	1.7894		3.0322	2.4481
H9	3.2491	2.2465	2.2465	1.1023	2.4484	3.0322	2.4484	3.0322		1.7875
H10	3.2498	2.2463	2.2463	1.1023	3.0316	2.4481	3.0316	2.4481	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	92.625	S1	C2	H5	114.033
S1	C2	H6	114.041	S1	C3	C4	92.625
S1	C3	H7	114.033	S1	C3	H8	114.041
C2	S1	C3	78.670	C2	C4	C3	96.080
C2	C4	H9	113.045	C2	C4	H10	113.029
C3	C4	H9	113.045	C3	C4	H10	113.029
C4	C2	H5	113.706	C4	C2	H6	113.710
C4	C3	H7	113.706	C4	C3	H8	113.710
H5	C2	H6	108.265	H7	C3	H8	108.265
H9	C4	H10	108.354

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B3LYP/STO-3G

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	0.135
2	C	-0.215
3	C	-0.215
4	C	-0.136
5	H	0.070
6	H	0.070
7	H	0.070
8	H	0.070
9	H	0.074
10	H	0.074

<r²>	93.636
(<r²>)^1/2	9.677

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₃H₆S (Thietane)