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	hartrees
Energy at 0K	-516.090243
Energy at 298.15K	-516.097201
HF Energy	-516.090243
Nuclear repulsion energy	163.670645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	3023	38.48
2	A'	3033	2994	6.60
3	A'	2998	2959	32.54
4	A'	2984	2945	43.36
5	A'	1476	1457	0.86
6	A'	1456	1438	3.36
7	A'	1222	1206	1.54
8	A'	1177	1162	0.68
9	A'	963	951	2.57
10	A'	921	909	0.29
11	A'	834	823	2.20
12	A'	684	675	2.31
13	A'	516	509	3.27
14	A'	143	141	1.32
15	A"	3057	3017	12.00
16	A"	2996	2957	73.98
17	A"	1452	1433	0.00
18	A"	1281	1264	2.57
19	A"	1230	1214	7.55
20	A"	1162	1147	6.14
21	A"	1013	1000	0.08
22	A"	967	954	0.11
23	A"	810	799	0.00
24	A"	653	644	2.37

Atom	x (Å)	y (Å)	z (Å)
S1	0.358	1.038	0.000
C2	-0.216	-0.298	1.150
C3	-0.216	-0.298	-1.150
C4	-0.216	-1.328	0.000
H5	-1.214	-0.074	1.538
H6	0.466	-0.492	1.980
H7	-1.214	-0.074	-1.538
H8	0.466	-0.492	-1.980
H9	-1.057	-2.031	0.000
H10	0.715	-1.902	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8541	1.8541	2.4352	2.4646	2.5050	2.4646	2.5050	3.3802	2.9615
C2	1.8541		2.2995	1.5438	1.0940	1.0920	2.8755	3.2093	2.2435	2.1819
C3	1.8541	2.2995		1.5438	2.8755	3.2093	1.0940	1.0920	2.2435	2.1819
C4	2.4352	1.5438	1.5438		2.2212	2.2551	2.2212	2.2551	1.0960	1.0935
H5	2.4646	1.0940	2.8755	2.2212		1.7870	3.0753	3.9209	2.4942	3.0703
H6	2.5050	1.0920	3.2093	2.2551	1.7870		3.9209	3.9605	2.9341	2.4434
H7	2.4646	2.8755	1.0940	2.2212	3.0753	3.9209		1.7870	2.4942	3.0703
H8	2.5050	3.2093	1.0920	2.2551	3.9209	3.9605	1.7870		2.9341	2.4434
H9	3.3802	2.2435	2.2435	1.0960	2.4942	2.9341	2.4942	2.9341		1.7764
H10	2.9615	2.1819	2.1819	1.0935	3.0703	2.4434	3.0703	2.4434	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.093	S1	C2	H5	110.787
S1	C2	H6	113.972	S1	C3	C4	91.093
S1	C3	H7	110.787	S1	C3	H8	113.972
C2	S1	C3	76.651	C2	C4	C3	96.281
C2	C4	H9	115.351	C2	C4	H10	110.488
C3	C4	H9	115.351	C3	C4	H10	110.488
C4	C2	H5	113.627	C4	C2	H6	116.599
C4	C3	H7	113.627	C4	C3	H8	116.599
H5	C2	H6	109.665	H7	C3	H8	109.665
H9	C4	H10	108.451

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.396
2	C	-0.013
3	C	-0.013
4	C	-0.347
5	H	0.137
6	H	0.116
7	H	0.137
8	H	0.116
9	H	0.119
10	H	0.144

	x	y	z	Total
	-0.720	-1.817	0.000	1.954
CHELPG
AIM
ESP

	x	y	z
x	7.565	0.643	0.000
y	0.643	9.216	0.000
z	0.000	0.000	8.621

<r²>	93.928
(<r²>)^1/2	9.692

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₆S (Thietane)