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	hartrees
Energy at 0K	-1304.138108
Energy at 298.15K	-1304.146031
HF Energy	-1303.434697
Nuclear repulsion energy	449.077384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3119	2983	1.95
2	A₁	3052	2919	32.66
3	A₁	1525	1459	18.14
4	A₁	967	925	18.09
5	A₁	654	625	4.85
6	A₁	414	396	0.04
7	A₁	301	288	2.55
8	A₂	1283	1227	0.00
9	A₂	1189	1137	0.00
10	A₂	755	722	0.00
11	E	3120	2984	0.05
11	E	3120	2984	0.05
12	E	3056	2923	3.32
12	E	3056	2923	3.32
13	E	1511	1445	7.07
13	E	1511	1445	7.07
14	E	1326	1268	9.35
14	E	1326	1268	9.35
15	E	1268	1213	17.15
15	E	1268	1213	17.15
16	E	845	808	0.14
16	E	845	808	0.14
17	E	739	707	20.49
17	E	739	707	20.49
18	E	661	632	1.48
18	E	661	632	1.48
19	E	290	278	1.07
19	E	290	278	1.06
20	E	183	175	0.00
20	E	183	175	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.595	0.416
C2	1.381	-0.797	0.416
C3	-1.381	-0.797	0.416
S4	1.549	0.894	-0.260
S5	0.000	-1.788	-0.260
S6	-1.549	0.894	-0.260
H7	0.000	1.504	1.510
H8	1.302	-0.752	1.510
H9	-1.302	-0.752	1.510
H10	0.000	2.661	0.160
H11	2.305	-1.331	0.160
H12	-2.305	-1.331	0.160

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7622	2.7622	1.8292	3.4498	1.8292	1.0981	2.8985	2.8985	1.0966	3.7328	3.7328
C2	2.7622		2.7622	1.8292	1.8292	3.4498	2.8985	1.0981	2.8985	3.7328	1.0966	3.7328
C3	2.7622	2.7622		3.4498	1.8292	1.8292	2.8985	2.8985	1.0981	3.7328	3.7328	1.0966
S4	1.8292	1.8292	3.4498		3.0973	3.0973	2.4299	2.4299	3.7380	2.3868	2.3868	4.4691
S5	3.4498	1.8292	1.8292	3.0973		3.0973	3.7380	2.4299	2.4299	4.4691	2.3868	2.3868
S6	1.8292	3.4498	1.8292	3.0973	3.0973		2.4299	3.7380	2.4299	2.3868	4.4691	2.3868
H7	1.0981	2.8985	2.8985	2.4299	3.7380	2.4299		2.6049	2.6049	1.7781	3.8946	3.8946
H8	2.8985	1.0981	2.8985	2.4299	2.4299	3.7380	2.6049		2.6049	3.8946	1.7781	3.8946
H9	2.8985	2.8985	1.0981	3.7380	2.4299	2.4299	2.6049	2.6049		3.8946	3.8946	1.7781
H10	1.0966	3.7328	3.7328	2.3868	4.4691	2.3868	1.7781	3.8946	3.8946		4.6091	4.6091
H11	3.7328	1.0966	3.7328	2.3868	2.3868	4.4691	3.8946	1.7781	3.8946	4.6091		4.6091
H12	3.7328	3.7328	1.0966	4.4691	2.3868	2.3868	3.8946	3.8946	1.7781	4.6091	4.6091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.051	C1	S6	C3	98.051
C2	S5	C3	98.051	S4	C1	S6	115.689
S4	C1	H7	109.670	S4	C1	H10	106.634
S4	C2	S5	115.689	S4	C2	H8	109.670
S4	C2	H11	106.634	S5	C2	H8	109.670
S5	C2	H11	106.634	S5	C3	S6	115.689
S5	C3	H9	109.670	S5	C3	H12	106.634
S6	C1	H7	109.670	S6	C1	H10	106.634
S6	C3	H9	109.670	S6	C3	H12	106.634
H7	C1	H10	108.230	H8	C2	H11	108.230
H9	C3	H12	108.230

All results from a given calculation for C₃H₆S₃ (1,3,5-Trithiane)

using model chemistry: CCD/3-21G*

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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All results from a given calculation for C3H6S3 (1,3,5-Trithiane)

using model chemistry: CCD/3-21G*

States and conformations

All results from a given calculation for C₃H₆S₃ (1,3,5-Trithiane)