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	hartrees
Energy at 0K	-514.659144
Energy at 298.15K	-514.666388
HF Energy	-514.659144
Nuclear repulsion energy	165.075557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	2957	40.38
2	A'	3228	2920	20.92
3	A'	3211	2905	21.40
4	A'	3186	2882	41.09
5	A'	1636	1480	1.17
6	A'	1604	1451	3.01
7	A'	1380	1248	2.38
8	A'	1311	1186	0.40
9	A'	1067	965	1.70
10	A'	1000	905	0.10
11	A'	918	830	5.11
12	A'	767	694	3.66
13	A'	587	531	3.15
14	A'	145	131	1.72
15	A"	3264	2952	10.16
16	A"	3210	2903	79.01
17	A"	1609	1456	0.00
18	A"	1428	1292	2.62
19	A"	1364	1234	10.38
20	A"	1305	1180	6.08
21	A"	1118	1011	0.02
22	A"	1045	946	0.27
23	A"	886	801	0.02
24	A"	747	676	3.58

Atom	x (Å)	y (Å)	z (Å)
S1	0.319	1.038	0.000
C2	-0.192	-0.298	1.147
C3	-0.192	-0.298	-1.147
C4	-0.192	-1.323	0.000
H5	-1.173	-0.107	1.557
H6	0.503	-0.483	1.950
H7	-1.173	-0.107	-1.557
H8	0.503	-0.483	-1.950
H9	-1.025	-2.015	0.000
H10	0.725	-1.895	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8333	1.8333	2.4161	2.4413	2.4800	2.4413	2.4800	3.3355	2.9612
C2	1.8333		2.2936	1.5385	1.0799	1.0784	2.8824	3.1794	2.2263	2.1700
C3	1.8333	2.2936		1.5385	2.8824	3.1794	1.0799	1.0784	2.2263	2.1700
C4	2.4161	1.5385	1.5385		2.2058	2.2344	2.2058	2.2344	1.0825	1.0812
H5	2.4413	1.0799	2.8824	2.2058		1.7619	3.1140	3.9051	2.4669	3.0374
H6	2.4800	1.0784	3.1794	2.2344	1.7619		3.9051	3.9002	2.9128	2.4179
H7	2.4413	2.8824	1.0799	2.2058	3.1140	3.9051		1.7619	2.4669	3.0374
H8	2.4800	3.1794	1.0784	2.2344	3.9051	3.9002	1.7619		2.9128	2.4179
H9	3.3355	2.2263	2.2263	1.0825	2.4669	2.9128	2.4669	2.9128		1.7548
H10	2.9612	2.1700	2.1700	1.0812	3.0374	2.4179	3.0374	2.4179	1.7548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.113	S1	C2	H5	111.219
S1	C2	H6	114.287	S1	C3	C4	91.113
S1	C3	H7	111.219	S1	C3	H8	114.287
C2	S1	C3	77.445	C2	C4	C3	96.389
C2	C4	H9	115.192	C2	C4	H10	110.640
C3	C4	H9	115.192	C3	C4	H10	110.640
C4	C2	H5	113.644	C4	C2	H6	116.150
C4	C3	H7	113.644	C4	C3	H8	116.150
H5	C2	H6	109.442	H7	C3	H8	109.442
H9	C4	H10	108.392

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: HF/daug-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	-0.697
2	C	-0.831
3	C	-0.831
4	C	-0.822
5	H	0.439
6	H	0.566
7	H	0.439
8	H	0.566
9	H	0.717
10	H	0.456

	x	y	z	Total
	-0.743	-2.053	0.000	2.183
CHELPG
AIM
ESP

	x	y	z
x	6.965	0.547	0.000
y	0.547	8.607	0.000
z	0.000	0.000	8.164

<r²>	92.838
(<r²>)^1/2	9.635

All results from a given calculation for C3H6S (Thietane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆S (Thietane)