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	hartrees
Energy at 0K	-516.016599
Energy at 298.15K	-516.023543
HF Energy	-516.016599
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	3030	50.21
2	A'	3061	3001	7.23
3	A'	3025	2965	23.94
4	A'	3009	2950	46.93
5	A'	1508	1479	2.07
6	A'	1484	1455	2.04
7	A'	1247	1222	4.37
8	A'	1192	1169	0.81
9	A'	979	960	3.97
10	A'	932	914	0.26
11	A'	838	822	2.77
12	A'	690	676	3.36
13	A'	518	508	3.94
14	A'	136	133	1.70
15	A"	3085	3025	10.66
16	A"	3023	2963	80.51
17	A"	1483	1454	0.94
18	A"	1301	1276	1.41
19	A"	1244	1220	10.48
20	A"	1183	1160	10.15
21	A"	1027	1007	0.05
22	A"	982	963	0.13
23	A"	824	808	0.08
24	A"	654	641	2.81

Atom	x (Å)	y (Å)	z (Å)
S1	0.355	1.049	0.000
C2	-0.214	-0.304	1.153
C3	-0.214	-0.304	-1.153
C4	-0.214	-1.335	0.000
H5	-1.216	-0.087	1.548
H6	0.473	-0.500	1.984
H7	-1.216	-0.087	-1.548
H8	0.473	-0.500	-1.984
H9	-1.058	-2.041	0.000
H10	0.721	-1.910	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8659	1.8659	2.4502	2.4807	2.5197	2.4807	2.5197	3.3973	2.9814
C2	1.8659		2.3054	1.5464	1.0984	1.0967	2.8886	3.2175	2.2491	2.1872
C3	1.8659	2.3054		1.5464	2.8886	3.2175	1.0984	1.0967	2.2491	2.1872
C4	2.4502	1.5464	1.5464		2.2262	2.2600	2.2262	2.2600	1.1003	1.0980
H5	2.4807	1.0984	2.8886	2.2262		1.7928	3.0959	3.9372	2.4978	3.0776
H6	2.5197	1.0967	3.2175	2.2600	1.7928		3.9372	3.9689	2.9424	2.4473
H7	2.4807	2.8886	1.0984	2.2262	3.0959	3.9372		1.7928	2.4978	3.0776
H8	2.5197	3.2175	1.0967	2.2600	3.9372	3.9689	1.7928		2.9424	2.4473
H9	3.3973	2.2491	2.2491	1.1003	2.4978	2.9424	2.4978	2.9424		1.7834
H10	2.9814	2.1872	2.1872	1.0980	3.0776	2.4473	3.0776	2.4473	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.297	S1	C2	H5	110.948
S1	C2	H6	113.997	S1	C3	C4	91.297
S1	C3	H7	110.948	S1	C3	H8	113.997
C2	S1	C3	76.306	C2	C4	C3	96.390
C2	C4	H9	115.339	C2	C4	H10	110.458
C3	C4	H9	115.339	C3	C4	H10	110.458
C4	C2	H5	113.563	C4	C2	H6	116.502
C4	C3	H7	113.563	C4	C3	H8	116.502
H5	C2	H6	109.512	H7	C3	H8	109.512
H9	C4	H10	108.432

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B97D3/6-31G*

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	0.057
2	C	-0.406
3	C	-0.406
4	C	-0.275
5	H	0.177
6	H	0.178
7	H	0.177
8	H	0.178
9	H	0.155
10	H	0.165

	x	y	z	Total
	-0.750	-1.916	0.000	2.057
CHELPG
AIM
ESP

	x	y	z
x	5.864	0.716	0.000
y	0.716	7.386	0.000
z	0.000	0.000	7.125

<r²>	94.256
(<r²>)^1/2	9.709

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₃H₆S (Thietane)