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	hartrees
Energy at 0K	-1310.586835
Energy at 298.15K	-1310.594717
HF Energy	-1309.674138
Nuclear repulsion energy	449.141908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3163	2.89
2	A₁	3076	3076	45.02
3	A₁	1440	1440	10.84
4	A₁	924	924	11.26
5	A₁	664	664	4.17
6	A₁	404	404	0.04
7	A₁	298	298	2.01
8	A₂	1199	1199	0.00
9	A₂	1119	1119	0.00
10	A₂	784	784	0.00
11	E	3163	3163	0.34
11	E	3163	3163	0.34
12	E	3080	3080	6.75
12	E	3080	3080	6.75
13	E	1425	1425	1.76
13	E	1425	1425	1.76
14	E	1258	1258	17.33
14	E	1258	1258	17.33
15	E	1201	1201	13.61
15	E	1201	1201	13.61
16	E	799	799	1.43
16	E	799	799	1.43
17	E	762	762	22.33
17	E	762	762	22.33
18	E	675	675	0.98
18	E	675	675	0.98
19	E	283	283	1.08
19	E	283	283	1.08
20	E	182	182	0.00
20	E	182	182	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.590	0.411
C2	1.377	-0.795	0.411
C3	-1.377	-0.795	0.411
S4	1.551	0.896	-0.258
S5	0.000	-1.791	-0.258
S6	-1.551	0.896	-0.258
H7	0.000	1.502	1.512
H8	1.301	-0.751	1.512
H9	-1.301	-0.751	1.512
H10	0.000	2.661	0.153
H11	2.304	-1.330	0.153
H12	-2.304	-1.330	0.153

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7532	2.7532	1.8264	3.4464	1.8264	1.1049	2.8957	2.8957	1.1018	3.7285	3.7285
C2	2.7532		2.7532	1.8264	1.8264	3.4464	2.8957	1.1049	2.8957	3.7285	1.1018	3.7285
C3	2.7532	2.7532		3.4464	1.8264	1.8264	2.8957	2.8957	1.1049	3.7285	3.7285	1.1018
S4	1.8264	1.8264	3.4464		3.1026	3.1026	2.4309	2.4309	3.7394	2.3855	2.3855	4.4708
S5	3.4464	1.8264	1.8264	3.1026		3.1026	3.7393	2.4309	2.4309	4.4708	2.3855	2.3855
S6	1.8264	3.4464	1.8264	3.1026	3.1026		2.4309	3.7394	2.4309	2.3855	4.4708	2.3855
H7	1.1049	2.8957	2.8957	2.4309	3.7393	2.4309		2.6022	2.6022	1.7861	3.8964	3.8964
H8	2.8957	1.1049	2.8957	2.4309	2.4309	3.7394	2.6022		2.6022	3.8964	1.7861	3.8964
H9	2.8957	2.8957	1.1049	3.7394	2.4309	2.4309	2.6022	2.6022		3.8964	3.8964	1.7861
H10	1.1018	3.7285	3.7285	2.3855	4.4708	2.3855	1.7861	3.8964	3.8964		4.6083	4.6083
H11	3.7285	1.1018	3.7285	2.3855	2.3855	4.4708	3.8964	1.7861	3.8964	4.6083		4.6083
H12	3.7285	3.7285	1.1018	4.4708	2.3855	2.3855	3.8964	3.8964	1.7861	4.6083	4.6083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.831	C1	S6	C3	97.831
C2	S5	C3	97.831	S4	C1	S6	116.290
S4	C1	H7	109.583	S4	C1	H10	106.469
S4	C2	S5	116.290	S4	C2	H8	109.583
S4	C2	H11	106.469	S5	C2	H8	109.583
S5	C2	H11	106.469	S5	C3	S6	116.290
S5	C3	H9	109.583	S5	C3	H12	106.469
S6	C1	H7	109.583	S6	C1	H10	106.469
S6	C3	H9	109.583	S6	C3	H12	106.469
H7	C1	H10	108.084	H8	C2	H11	108.084
H9	C3	H12	108.084

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

using model chemistry: CCSD=FULL/cc-pVDZ

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: CCSD=FULL/cc-pVDZ

States and conformations

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