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	hartrees
Energy at 0K	-508.883160
Energy at 298.15K	-508.890408
Nuclear repulsion energy	164.878249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3743	3056	2.10
2	A'	3719	3037	6.14
3	A'	3620	2956	1.26
4	A'	3595	2936	0.34
5	A'	1843	1505	0.53
6	A'	1808	1476	0.03
7	A'	1566	1278	1.64
8	A'	1437	1174	0.00
9	A'	1155	943	0.34
10	A'	1139	930	0.69
11	A'	1030	841	0.01
12	A'	880	719	1.00
13	A'	730	596	0.06
14	A'	98	80	0.19
15	A"	3718	3036	0.00
16	A"	3595	2935	3.97
17	A"	1826	1491	3.72
18	A"	1584	1294	0.07
19	A"	1490	1217	8.96
20	A"	1475	1204	0.00
21	A"	1245	1016	0.00
22	A"	1193	974	0.06
23	A"	973	794	0.00
24	A"	959	783	0.64

Atom	x (Å)	y (Å)	z (Å)
S1	-0.000	1.083	0.000
C2	0.000	-0.312	1.153
C3	0.000	-0.312	-1.153
C4	0.000	-1.356	0.000
H5	-0.880	-0.365	1.790
H6	0.881	-0.365	1.790
H7	-0.880	-0.365	-1.790
H8	0.881	-0.365	-1.790
H9	-0.881	-1.993	0.000
H10	0.881	-1.993	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8097	1.8097	2.4383	2.4646	2.4647	2.4646	2.4647	3.1988	3.1992
C2	1.8097		2.3067	1.5555	1.0879	1.0879	3.0727	3.0724	2.2206	2.2206
C3	1.8097	2.3067		1.5555	3.0727	3.0724	1.0879	1.0879	2.2206	2.2206
C4	2.4383	1.5555	1.5555		2.2272	2.2273	2.2272	2.2273	1.0870	1.0870
H5	2.4646	1.0879	3.0727	2.2272		1.7616	3.5798	3.9895	2.4193	2.9926
H6	2.4647	1.0879	3.0724	2.2273	1.7616		3.9895	3.5792	2.9928	2.4193
H7	2.4646	3.0727	1.0879	2.2272	3.5798	3.9895		1.7616	2.4193	2.9926
H8	2.4647	3.0724	1.0879	2.2273	3.9895	3.5792	1.7616		2.9928	2.4193
H9	3.1988	2.2206	2.2206	1.0870	2.4193	2.9928	2.4193	2.9928		1.7617
H10	3.1992	2.2206	2.2206	1.0870	2.9926	2.4193	2.9926	2.4193	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	92.552	S1	C2	H5	114.220
S1	C2	H6	114.229	S1	C3	C4	92.552
S1	C3	H7	114.220	S1	C3	H8	114.229
C2	S1	C3	79.184	C2	C4	C3	95.713
C2	C4	H9	113.156	C2	C4	H10	113.152
C3	C4	H9	113.156	C3	C4	H10	113.152
C4	C2	H5	113.640	C4	C2	H6	113.646
C4	C3	H7	113.640	C4	C3	H8	113.646
H5	C2	H6	108.117	H7	C3	H8	108.117
H9	C4	H10	108.251

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: HF/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	0.143
2	C	-0.193
3	C	-0.193
4	C	-0.104
5	H	0.057
6	H	0.057
7	H	0.057
8	H	0.057
9	H	0.060
10	H	0.060

	x	y	z
x	2.335	-0.001	0.000
y	-0.001	3.405	0.000
z	0.000	0.000	3.926

<r²>	91.569
(<r²>)^1/2	9.569

All results from a given calculation for C3H6S (Thietane)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₃H₆S (Thietane)