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	hartrees
Energy at 0K	-514.581508
Energy at 298.15K
HF Energy	-514.581508
Nuclear repulsion energy	164.789697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	2984	47.45
2	A'	3279	2947	17.79
3	A'	3263	2932	16.82
4	A'	3235	2907	39.52
5	A'	1665	1496	2.34
6	A'	1629	1463	2.07
7	A'	1408	1265	5.01
8	A'	1326	1191	0.67
9	A'	1086	976	2.41
10	A'	1011	908	0.05
11	A'	922	828	5.34
12	A'	781	702	4.20
13	A'	597	536	2.79
14	A'	129	116	1.78
15	A"	3316	2980	6.91
16	A"	3260	2929	87.50
17	A"	1638	1472	0.74
18	A"	1448	1301	2.48
19	A"	1383	1243	16.63
20	A"	1331	1196	8.09
21	A"	1141	1025	0.02
22	A"	1060	953	0.36
23	A"	902	810	0.00
24	A"	760	683	3.73

Atom	x (Å)	y (Å)	z (Å)
S1	0.292	1.049	0.000
C2	-0.176	-0.303	1.148
C3	-0.176	-0.303	-1.148
C4	-0.176	-1.331	0.000
H5	-1.153	-0.136	1.580
H6	0.538	-0.478	1.940
H7	-1.153	-0.136	-1.580
H8	0.538	-0.478	-1.940
H9	-1.014	-2.019	0.000
H10	0.739	-1.910	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8345	1.8345	2.4254	2.4474	2.4814	2.4474	2.4814	3.3341	2.9925
C2	1.8345		2.2965	1.5411	1.0816	1.0806	2.9029	3.1748	2.2280	2.1767
C3	1.8345	2.2965		1.5411	2.9029	3.1748	1.0816	1.0806	2.2280	2.1767
C4	2.4254	1.5411	1.5411		2.2091	2.2365	2.2091	2.2365	1.0842	1.0831
H5	2.4474	1.0816	2.9029	2.2091		1.7628	3.1602	3.9206	2.4618	3.0375
H6	2.4814	1.0806	3.1748	2.2365	1.7628		3.9206	3.8807	2.9236	2.4198
H7	2.4474	2.9029	1.0816	2.2091	3.1602	3.9206		1.7628	2.4618	3.0375
H8	2.4814	3.1748	1.0806	2.2365	3.9206	3.8807	1.7628		2.9236	2.4198
H9	3.3341	2.2280	2.2280	1.0842	2.4618	2.9236	2.4618	2.9236		1.7569
H10	2.9925	2.1767	2.1767	1.0831	3.0375	2.4198	3.0375	2.4198	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.443	S1	C2	H5	111.501
S1	C2	H6	114.185	S1	C3	C4	91.443
S1	C3	H7	111.501	S1	C3	H8	114.185
C2	S1	C3	77.499	C2	C4	C3	96.333
C2	C4	H9	115.027	C2	C4	H10	110.889
C3	C4	H9	115.027	C3	C4	H10	110.889
C4	C2	H5	113.613	C4	C2	H6	115.984
C4	C3	H7	113.613	C4	C3	H8	115.984
H5	C2	H6	109.233	H7	C3	H8	109.233
H9	C4	H10	108.316

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: HF/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	0.093
2	C	-0.464
3	C	-0.464
4	C	-0.317
5	H	0.196
6	H	0.197
7	H	0.196
8	H	0.197
9	H	0.180
10	H	0.187

	x	y	Total
	-0.675	-2.095	2.201
CHELPG	-0.676	-2.078	2.186
AIM	-0.200	-0.437	0.481
ESP	-0.678	-2.130	2.235

	x	y	z
x	5.535	0.546	0.000
y	0.546	7.043	0.000
z	0.000	0.000	6.907

<r²>	93.098
(<r²>)^1/2	9.649

All results from a given calculation for C3H6S (Thietane)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₃H₆S (Thietane)