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	hartrees
Energy at 0K	-1312.443306
Energy at 298.15K	-1312.450904
HF Energy	-1312.443306
Nuclear repulsion energy	449.379653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3087	3087	2.24
2	A₁	2989	2989	41.23
3	A₁	1404	1404	9.05
4	A₁	900	900	9.14
5	A₁	633	633	3.49
6	A₁	387	387	0.00
7	A₁	292	292	1.84
8	A₂	1154	1154	0.00
9	A₂	1084	1084	0.00
10	A₂	677	677	0.00
11	E	3089	3089	0.23
11	E	3089	3089	0.24
12	E	2995	2995	6.53
12	E	2995	2995	6.53
13	E	1388	1388	1.54
13	E	1388	1388	1.53
14	E	1215	1215	20.86
14	E	1215	1215	20.87
15	E	1165	1165	15.77
15	E	1165	1165	15.78
16	E	777	777	0.01
16	E	777	777	0.01
17	E	691	691	39.14
17	E	691	691	39.12
18	E	637	637	5.06
18	E	637	637	5.05
19	E	273	273	2.47
19	E	273	273	2.46
20	E	177	177	0.02
20	E	177	177	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.593	0.408
C2	1.380	-0.796	0.408
C3	-1.380	-0.796	0.408
S4	1.551	0.896	-0.256
S5	0.000	-1.791	-0.256
S6	-1.551	0.896	-0.256
H7	0.000	1.501	1.502
H8	1.300	-0.751	1.502
H9	-1.300	-0.751	1.502
H10	0.000	2.655	0.145
H11	2.299	-1.328	0.145
H12	-2.299	-1.328	0.145

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7590	2.7590	1.8258	3.4488	1.8258	1.0983	2.8950	2.8950	1.0944	3.7264	3.7264
C2	2.7590		2.7590	1.8258	1.8258	3.4488	2.8950	1.0983	2.8950	3.7264	1.0944	3.7264
C3	2.7590	2.7590		3.4488	1.8258	1.8258	2.8950	2.8950	1.0983	3.7264	3.7264	1.0944
S4	1.8258	1.8258	3.4488		3.1028	3.1028	2.4218	2.4218	3.7328	2.3798	2.3798	4.4646
S5	3.4488	1.8258	1.8258	3.1028		3.1028	3.7328	2.4218	2.4218	4.4646	2.3798	2.3798
S6	1.8258	3.4488	1.8258	3.1028	3.1028		2.4218	3.7328	2.4218	2.3798	4.4646	2.3798
H7	1.0983	2.8950	2.8950	2.4218	3.7328	2.4218		2.6005	2.6005	1.7815	3.8902	3.8902
H8	2.8950	1.0983	2.8950	2.4218	2.4218	3.7328	2.6005		2.6005	3.8902	1.7815	3.8902
H9	2.8950	2.8950	1.0983	3.7328	2.4218	2.4218	2.6005	2.6005		3.8902	3.8902	1.7815
H10	1.0944	3.7264	3.7264	2.3798	4.4646	2.3798	1.7815	3.8902	3.8902		4.5990	4.5990
H11	3.7264	1.0944	3.7264	2.3798	2.3798	4.4646	3.8902	1.7815	3.8902	4.5990		4.5990
H12	3.7264	3.7264	1.0944	4.4646	2.3798	2.3798	3.8902	3.8902	1.7815	4.5990	4.5990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.148	C1	S6	C3	98.148
C2	S5	C3	98.148	S4	C1	S6	116.357
S4	C1	H7	109.299	S4	C1	H10	106.461
S4	C2	S5	116.357	S4	C2	H8	109.299
S4	C2	H11	106.461	S5	C2	H8	109.299
S5	C2	H11	106.460	S5	C3	S6	116.357
S5	C3	H9	109.299	S5	C3	H12	106.460
S6	C1	H7	109.299	S6	C1	H10	106.461
S6	C3	H9	109.299	S6	C3	H12	106.461
H7	C1	H10	108.678	H8	C2	H11	108.678
H9	C3	H12	108.678

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

using model chemistry: B97D3/6-31G(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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Number	Element	Mulliken
1	C	-0.210
2	C	-0.210
3	C	-0.210
4	S	-0.107
5	S	-0.107
6	S	-0.107
7	H	0.150
8	H	0.150
9	H	0.150
10	H	0.168
11	H	0.168
12	H	0.168

	x	y	z
x	14.185	0.000	0.000
y	0.000	14.185	-0.000
z	0.000	-0.000	9.320

<r²>	276.480
(<r²>)^1/2	16.628

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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