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	hartrees
Energy at 0K	-1310.722401
Energy at 298.15K	-1310.730403
HF Energy	-1309.650037
Nuclear repulsion energy	455.968267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3003	0.27
2	A₁	3108	2921	16.55
3	A₁	1466	1378	13.82
4	A₁	933	877	11.74
5	A₁	688	646	3.39
6	A₁	409	384	0.01
7	A₁	310	291	1.83
8	A₂	1212	1139	0.00
9	A₂	1143	1074	0.00
10	A₂	811	762	0.00
11	E	3197	3005	1.23
11	E	3197	3005	1.23
12	E	3115	2928	1.03
12	E	3115	2928	1.03
13	E	1451	1364	3.51
13	E	1451	1364	3.51
14	E	1268	1191	13.48
14	E	1268	1191	13.48
15	E	1225	1152	18.32
15	E	1225	1152	18.32
16	E	816	767	3.01
16	E	816	767	3.01
17	E	788	741	24.46
17	E	788	741	24.46
18	E	701	659	1.09
18	E	701	659	1.09
19	E	285	268	1.59
19	E	285	268	1.59
20	E	189	177	0.04
20	E	189	177	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.564	0.407
C2	1.354	-0.782	0.407
C3	-1.354	-0.782	0.407
S4	1.527	0.882	-0.256
S5	0.000	-1.763	-0.256
S6	-1.527	0.882	-0.256
H7	0.000	1.474	1.495
H8	1.277	-0.737	1.495
H9	-1.277	-0.737	1.495
H10	0.000	2.624	0.159
H11	2.273	-1.312	0.159
H12	-2.273	-1.312	0.159

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7088	2.7088	1.7992	3.3927	1.7992	1.0916	2.8476	2.8476	1.0890	3.6741	3.6741
C2	2.7088		2.7088	1.7992	1.7992	3.3927	2.8476	1.0916	2.8476	3.6741	1.0890	3.6741
C3	2.7088	2.7088		3.3927	1.7992	1.7992	2.8476	2.8476	1.0916	3.6741	3.6741	1.0890
S4	1.7992	1.7992	3.3927		3.0543	3.0543	2.3977	2.3977	3.6808	2.3540	2.3540	4.4074
S5	3.3927	1.7992	1.7992	3.0543		3.0543	3.6808	2.3977	2.3977	4.4074	2.3540	2.3540
S6	1.7992	3.3927	1.7992	3.0543	3.0543		2.3977	3.6808	2.3977	2.3540	4.4074	2.3540
H7	1.0916	2.8476	2.8476	2.3977	3.6808	2.3977		2.5535	2.5535	1.7628	3.8360	3.8360
H8	2.8476	1.0916	2.8476	2.3977	2.3977	3.6808	2.5535		2.5535	3.8360	1.7628	3.8360
H9	2.8476	2.8476	1.0916	3.6808	2.3977	2.3977	2.5535	2.5535		3.8360	3.8360	1.7628
H10	1.0890	3.6741	3.6741	2.3540	4.4074	2.3540	1.7628	3.8360	3.8360		4.5456	4.5456
H11	3.6741	1.0890	3.6741	2.3540	2.3540	4.4074	3.8360	1.7628	3.8360	4.5456		4.5456
H12	3.6741	3.6741	1.0890	4.4074	2.3540	2.3540	3.8360	3.8360	1.7628	4.5456	4.5456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.663	C1	S6	C3	97.663
C2	S5	C3	97.663	S4	C1	S6	116.160
S4	C1	H7	109.640	S4	C1	H10	106.578
S4	C2	S5	116.160	S4	C2	H8	109.640
S4	C2	H11	106.578	S5	C2	H8	109.640
S5	C2	H11	106.578	S5	C3	S6	116.160
S5	C3	H9	109.640	S5	C3	H12	106.578
S6	C1	H7	109.640	S6	C1	H10	106.578
S6	C3	H9	109.640	S6	C3	H12	106.578
H7	C1	H10	107.871	H8	C2	H11	107.871
H9	C3	H12	107.871

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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: MP2=FULL/6-31G(2df,p)

States and conformations

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