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	hartrees
Energy at 0K	-514.659312
Energy at 298.15K	-514.666571
Nuclear repulsion energy	165.208237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	2976	48.26
2	A'	3230	2940	17.93
3	A'	3211	2923	22.75
4	A'	3187	2901	41.04
5	A'	1637	1490	0.95
6	A'	1603	1460	2.38
7	A'	1378	1254	1.76
8	A'	1308	1191	0.56
9	A'	1070	974	1.60
10	A'	1000	910	0.05
11	A'	918	835	5.18
12	A'	766	697	3.66
13	A'	585	533	3.21
14	A'	143	131	1.65
15	A"	3263	2970	10.08
16	A"	3209	2921	82.37
17	A"	1610	1466	0.01
18	A"	1426	1298	2.52
19	A"	1363	1241	8.58
20	A"	1307	1190	4.98
21	A"	1118	1018	0.04
22	A"	1040	947	0.46
23	A"	886	806	0.03
24	A"	751	683	3.60

Atom	x (Å)	y (Å)	z (Å)
S1	0.315	1.035	0.000
C2	-0.191	-0.300	1.146
C3	-0.191	-0.300	-1.146
C4	-0.191	-1.327	0.000
H5	-1.166	-0.091	1.559
H6	0.514	-0.451	1.949
H7	-1.166	-0.091	-1.559
H8	0.514	-0.451	-1.949
H9	-1.024	-2.018	0.000
H10	0.727	-1.899	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8307	1.8307	2.4154	2.4276	2.4588	2.4276	2.4588	3.3335	2.9627
C2	1.8307		2.2924	1.5390	1.0800	1.0785	2.8836	3.1779	2.2269	2.1707
C3	1.8307	2.2924		1.5390	2.8836	3.1779	1.0800	1.0785	2.2269	2.1707
C4	2.4154	1.5390	1.5390		2.2159	2.2500	2.2159	2.2500	1.0824	1.0812
H5	2.4276	1.0800	2.8836	2.2159		1.7618	3.1185	3.9064	2.4826	3.0469
H6	2.4588	1.0785	3.1779	2.2500	1.7618		3.9064	3.8980	2.9358	2.4374
H7	2.4276	2.8836	1.0800	2.2159	3.1185	3.9064		1.7618	2.4826	3.0469
H8	2.4588	3.1779	1.0785	2.2500	3.9064	3.8980	1.7618		2.9358	2.4374
H9	3.3335	2.2269	2.2269	1.0824	2.4826	2.9358	2.4826	2.9358		1.7549
H10	2.9627	2.1707	2.1707	1.0812	3.0469	2.4374	3.0469	2.4374	1.7549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.164	S1	C2	H5	110.357
S1	C2	H6	112.808	S1	C3	C4	91.164
S1	C3	H7	110.357	S1	C3	H8	112.808
C2	S1	C3	77.527	C2	C4	C3	96.283
C2	C4	H9	115.212	C2	C4	H10	110.666
C3	C4	H9	115.212	C3	C4	H10	110.666
C4	C2	H5	114.445	C4	C2	H6	117.460
C4	C3	H7	114.445	C4	C3	H8	117.460
H5	C2	H6	109.415	H7	C3	H8	109.415
H9	C4	H10	108.401

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: HF/cc-pV(T+d)Z

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	-0.191
2	C	-0.147
3	C	-0.147
4	C	-0.195
5	H	0.113
6	H	0.117
7	H	0.113
8	H	0.117
9	H	0.110
10	H	0.108

	x	y	z	Total
	-0.702	-2.007	0.000	2.127
CHELPG
AIM
ESP

	x	y	z
x	6.085	0.696	0.000
y	0.696	7.968	0.000
z	0.000	0.000	7.729

<r²>	92.637
(<r²>)^1/2	9.625

All results from a given calculation for C3H6S (Thietane)

using model chemistry: HF/cc-pV(T+d)Z

States and conformations

All results from a given calculation for C₃H₆S (Thietane)