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	hartrees
Energy at 0K	-516.083681
Energy at 298.15K	-516.090737
HF Energy	-516.083681
Nuclear repulsion energy	164.541579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3023	24.96
2	A'	3102	2993	8.33
3	A'	3068	2960	23.07
4	A'	3053	2947	34.80
5	A'	1501	1448	0.59
6	A'	1477	1425	4.34
7	A'	1250	1207	0.85
8	A'	1203	1161	0.77
9	A'	984	950	1.94
10	A'	953	919	0.53
11	A'	855	825	3.09
12	A'	711	686	2.32
13	A'	532	514	2.95
14	A'	145	140	1.41
15	A"	3127	3018	8.38
16	A"	3067	2960	58.73
17	A"	1475	1424	0.21
18	A"	1309	1263	3.12
19	A"	1256	1212	7.01
20	A"	1190	1149	6.23
21	A"	1034	997	0.08
22	A"	997	963	0.14
23	A"	823	795	0.00
24	A"	694	670	1.99

Atom	x (Å)	y (Å)	z (Å)
S1	0.314	1.046	0.000
C2	-0.189	-0.304	1.148
C3	-0.189	-0.304	-1.148
C4	-0.189	-1.326	0.000
H5	-1.176	-0.119	1.572
H6	0.523	-0.484	1.951
H7	-1.176	-0.119	-1.572
H8	0.523	-0.484	-1.951
H9	-1.034	-2.017	0.000
H10	0.730	-1.911	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8427	1.8427	2.4255	2.4595	2.4888	2.4595	2.4888	3.3463	2.9864
C2	1.8427		2.2967	1.5374	1.0895	1.0880	2.8998	3.1853	2.2281	2.1784
C3	1.8427	2.2967		1.5374	2.8998	3.1853	1.0895	1.0880	2.2281	2.1784
C4	2.4255	1.5374	1.5374		2.2140	2.2411	2.2140	2.2411	1.0908	1.0895
H5	2.4595	1.0895	2.8998	2.2140		1.7779	3.1445	3.9283	2.4680	3.0519
H6	2.4888	1.0880	3.1853	2.2411	1.7779		3.9283	3.9023	2.9287	2.4258
H7	2.4595	2.8998	1.0895	2.2140	3.1445	3.9283		1.7779	2.4680	3.0519
H8	2.4888	3.1853	1.0880	2.2411	3.9283	3.9023	1.7779		2.9287	2.4258
H9	3.3463	2.2281	2.2281	1.0908	2.4680	2.9287	2.4680	2.9287		1.7675
H10	2.9864	2.1784	2.1784	1.0895	3.0519	2.4258	3.0519	2.4258	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.253	S1	C2	H5	111.423
S1	C2	H6	113.750	S1	C3	C4	91.253
S1	C3	H7	111.423	S1	C3	H8	113.750
C2	S1	C3	77.096	C2	C4	C3	96.650
C2	C4	H9	114.877	C2	C4	H10	110.890
C3	C4	H9	114.877	C3	C4	H10	110.890
C4	C2	H5	113.790	C4	C2	H6	116.166
C4	C3	H7	113.790	C4	C3	H8	116.166
H5	C2	H6	109.475	H7	C3	H8	109.475
H9	C4	H10	108.321

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B3PW91/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	-0.164
2	C	-0.388
3	C	-0.388
4	C	-0.229
5	H	0.180
6	H	0.210
7	H	0.180
8	H	0.210
9	H	0.214
10	H	0.173

	x	y	z	Total
	-0.727	-1.847	0.000	1.985
CHELPG
AIM
ESP

	x	y	z
x	7.395	0.628	0.000
y	0.628	9.025	0.000
z	0.000	0.000	8.528

<r²>	93.001
(<r²>)^1/2	9.644

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆S (Thietane)