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	hartrees
Energy at 0K	-516.052165
Energy at 298.15K	-516.058971
Nuclear repulsion energy	159.756945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3073	62.63
2	A'	3140	3019	11.04
3	A'	3117	2997	11.57
4	A'	3082	2963	40.04
5	A'	1526	1467	0.48
6	A'	1504	1446	6.11
7	A'	1275	1226	0.34
8	A'	1215	1168	0.84
9	A'	978	940	4.29
10	A'	953	917	1.42
11	A'	803	772	8.27
12	A'	726	698	6.40
13	A'	526	505	4.24
14	A'	39	38	1.02
15	A"	3189	3066	0.69
16	A"	3113	2993	84.10
17	A"	1502	1444	3.36
18	A"	1341	1289	24.29
19	A"	1273	1224	8.16
20	A"	1236	1188	9.29
21	A"	1045	1004	0.12
22	A"	1024	984	1.18
23	A"	835	803	0.00
24	A"	624	600	2.63

Atom	x (Å)	y (Å)	z (Å)
S1	0.157	1.137	0.000
C2	-0.096	-0.366	1.179
C3	-0.096	-0.366	-1.179
C4	-0.096	-1.384	0.000
H5	-1.046	-0.271	1.708
H6	0.730	-0.449	1.888
H7	-1.046	-0.271	-1.708
H8	0.730	-0.449	-1.888
H9	-0.964	-2.052	0.000
H10	0.809	-2.002	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.9266	1.9266	2.5334	2.5191	2.5314	2.5191	2.5314	3.3797	3.2055
C2	1.9266		2.3579	1.5577	1.0918	1.0915	3.0411	3.1775	2.2328	2.2098
C3	1.9266	2.3579		1.5577	3.0411	3.1775	1.0918	1.0915	2.2328	2.2098
C4	2.5334	1.5577	1.5577		2.2495	2.2632	2.2495	2.2632	1.0953	1.0951
H5	2.5191	1.0918	3.0411	2.2495		1.7934	3.4167	4.0150	2.4691	3.0583
H6	2.5314	1.0915	3.1775	2.2632	1.7934		4.0150	3.7767	3.0007	2.4463
H7	2.5191	3.0411	1.0918	2.2495	3.4167	4.0150		1.7934	2.4691	3.0583
H8	2.5314	3.1775	1.0915	2.2632	4.0150	3.7767	1.7934		3.0007	2.4463
H9	3.3797	2.2328	2.2328	1.0953	2.4691	3.0007	2.4691	3.0007		1.7733
H10	3.2055	2.2098	2.2098	1.0951	3.0583	2.4463	3.0583	2.4463	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	92.673	S1	C2	H5	110.044
S1	C2	H6	110.959	S1	C3	C4	92.673
S1	C3	H7	110.044	S1	C3	H8	110.959
C2	S1	C3	75.457	C2	C4	C3	98.377
C2	C4	H9	113.479	C2	C4	H10	111.631
C3	C4	H9	113.479	C3	C4	H10	111.631
C4	C2	H5	115.083	C4	C2	H6	116.258
C4	C3	H7	115.083	C4	C3	H8	116.258
H5	C2	H6	110.459	H7	C3	H8	110.459
H9	C4	H10	108.105

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B3LYP/SDD

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	0.148
2	C	-0.633
3	C	-0.633
4	C	-0.283
5	H	0.244
6	H	0.244
7	H	0.244
8	H	0.244
9	H	0.215
10	H	0.211

	x	y	z	Total
	-0.333	-2.303	0.000	2.327
CHELPG
AIM
ESP

	x	y	z
x	4.816	0.456	0.000
y	0.456	7.475	0.000
z	0.000	0.000	7.294

<r²>	97.804
(<r²>)^1/2	9.890

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₃H₆S (Thietane)