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	hartrees
Energy at 0K	-516.117874
Energy at 298.15K	-516.124929
HF Energy	-516.117874
Nuclear repulsion energy	164.634124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3022	26.50
2	A'	3128	2992	9.49
3	A'	3094	2960	21.32
4	A'	3081	2947	30.28
5	A'	1520	1454	0.62
6	A'	1490	1425	4.24
7	A'	1270	1215	0.90
8	A'	1212	1160	0.51
9	A'	992	949	1.70
10	A'	957	915	0.46
11	A'	858	821	3.55
12	A'	726	694	2.50
13	A'	541	518	2.63
14	A'	122	116	1.45
15	A"	3153	3016	6.52
16	A"	3093	2959	59.96
17	A"	1495	1431	0.35
18	A"	1324	1267	3.43
19	A"	1274	1219	6.66
20	A"	1208	1155	6.32
21	A"	1049	1003	0.01
22	A"	1005	962	0.19
23	A"	838	802	0.00
24	A"	708	677	2.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.301	1.049	0.000
C2	-0.182	-0.305	1.148
C3	-0.182	-0.305	-1.148
C4	-0.182	-1.328	0.000
H5	-1.165	-0.132	1.579
H6	0.537	-0.483	1.943
H7	-1.165	-0.132	-1.579
H8	0.537	-0.483	-1.943
H9	-1.025	-2.017	0.000
H10	0.738	-1.910	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8404	1.8404	2.4255	2.4572	2.4860	2.4572	2.4860	3.3403	2.9911
C2	1.8404		2.2969	1.5375	1.0877	1.0863	2.9044	3.1791	2.2268	2.1767
C3	1.8404	2.2969		1.5375	2.9044	3.1791	1.0877	1.0863	2.2268	2.1767
C4	2.4255	1.5375	1.5375		2.2114	2.2375	2.2114	2.2375	1.0890	1.0882
H5	2.4572	1.0877	2.9044	2.2114		1.7763	3.1576	3.9277	2.4626	3.0455
H6	2.4860	1.0863	3.1791	2.2375	1.7763		3.9277	3.8864	2.9272	2.4190
H7	2.4572	2.9044	1.0877	2.2114	3.1576	3.9277		1.7763	2.4626	3.0455
H8	2.4860	3.1791	1.0863	2.2375	3.9277	3.8864	1.7763		2.9272	2.4190
H9	3.3403	2.2268	2.2268	1.0890	2.4626	2.9272	2.4626	2.9272		1.7661
H10	2.9911	2.1767	2.1767	1.0882	3.0455	2.4190	3.0455	2.4190	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.336	S1	C2	H5	111.509
S1	C2	H6	113.795	S1	C3	C4	91.336
S1	C3	H7	111.509	S1	C3	H8	113.795
C2	S1	C3	77.221	C2	C4	C3	96.654
C2	C4	H9	114.872	C2	C4	H10	110.833
C3	C4	H9	114.872	C3	C4	H10	110.833
C4	C2	H5	113.678	C4	C2	H6	115.957
C4	C3	H7	113.678	C4	C3	H8	115.957
H5	C2	H6	109.582	H7	C3	H8	109.582
H9	C4	H10	108.421

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: wB97X-D/aug-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	-0.090
2	C	-0.484
3	C	-0.484
4	C	-0.358
5	H	0.208
6	H	0.253
7	H	0.208
8	H	0.253
9	H	0.275
10	H	0.220

	x	y	z	Total
	-0.684	-1.911	0.000	2.029
CHELPG
AIM
ESP

	x	y	z
x	7.313	0.543	0.000
y	0.543	8.955	0.000
z	0.000	0.000	8.451

<r²>	92.947
(<r²>)^1/2	9.641

All results from a given calculation for C3H6S (Thietane)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆S (Thietane)