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	hartrees
Energy at 0K	-1311.966999
Energy at 298.15K	-1311.974792
HF Energy	-1311.966999
Nuclear repulsion energy	451.743960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3039	1.02
2	A₁	3060	2942	29.56
3	A₁	1398	1344	12.09
4	A₁	908	873	9.55
5	A₁	668	642	2.61
6	A₁	396	381	0.00
7	A₁	284	273	1.73
8	A₂	1164	1119	0.00
9	A₂	1094	1052	0.00
10	A₂	764	735	0.00
11	E	3162	3040	0.11
11	E	3162	3040	0.11
12	E	3066	2948	3.59
12	E	3066	2948	3.59
13	E	1381	1328	3.71
13	E	1381	1328	3.70
14	E	1226	1179	9.44
14	E	1226	1179	9.44
15	E	1176	1131	15.68
15	E	1176	1131	15.69
16	E	783	753	4.49
16	E	783	753	4.48
17	E	751	723	28.48
17	E	751	723	28.49
18	E	678	652	1.67
18	E	678	652	1.67
19	E	277	266	1.79
19	E	277	266	1.79
20	E	176	169	0.02
20	E	176	169	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.589	0.404
C2	1.377	-0.795	0.404
C3	-1.377	-0.795	0.404
S4	1.539	0.889	-0.253
S5	0.000	-1.778	-0.253
S6	-1.539	0.889	-0.253
H7	0.000	1.520	1.502
H8	1.316	-0.760	1.502
H9	-1.316	-0.760	1.502
H10	0.000	2.650	0.127
H11	2.295	-1.325	0.127
H12	-2.295	-1.325	0.127

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7531	2.7531	1.8149	3.4308	1.8149	1.1001	2.9080	2.9080	1.0966	3.7203	3.7203
C2	2.7531		2.7531	1.8149	1.8149	3.4308	2.9080	1.1001	2.9080	3.7203	1.0966	3.7203
C3	2.7531	2.7531		3.4308	1.8149	1.8149	2.9080	2.9080	1.1001	3.7203	3.7203	1.0966
S4	1.8149	1.8149	3.4308		3.0790	3.0790	2.4188	2.4188	3.7356	2.3702	2.3702	4.4443
S5	3.4308	1.8149	1.8149	3.0790		3.0790	3.7356	2.4188	2.4188	4.4443	2.3702	2.3702
S6	1.8149	3.4308	1.8149	3.0790	3.0790		2.4188	3.7356	2.4188	2.3702	4.4443	2.3702
H7	1.1001	2.9080	2.9080	2.4188	3.7356	2.4188		2.6320	2.6320	1.7807	3.9055	3.9055
H8	2.9080	1.1001	2.9080	2.4188	2.4188	3.7356	2.6320		2.6320	3.9055	1.7807	3.9055
H9	2.9080	2.9080	1.1001	3.7356	2.4188	2.4188	2.6320	2.6320		3.9055	3.9055	1.7807
H10	1.0966	3.7203	3.7203	2.3702	4.4443	2.3702	1.7807	3.9055	3.9055		4.5906	4.5906
H11	3.7203	1.0966	3.7203	2.3702	2.3702	4.4443	3.9055	1.7807	3.9055	4.5906		4.5906
H12	3.7203	3.7203	1.0966	4.4443	2.3702	2.3702	3.9055	3.9055	1.7807	4.5906	4.5906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.659	C1	S6	C3	98.659
C2	S5	C3	98.659	S4	C1	S6	116.043
S4	C1	H7	109.710	S4	C1	H10	106.360
S4	C2	S5	116.043	S4	C2	H8	109.710
S4	C2	H11	106.360	S5	C2	H8	109.710
S5	C2	H11	106.360	S5	C3	S6	116.043
S5	C3	H9	109.710	S5	C3	H12	106.360
S6	C1	H7	109.710	S6	C1	H10	106.360
S6	C3	H9	109.710	S6	C3	H12	106.360
H7	C1	H10	108.315	H8	C2	H11	108.315
H9	C3	H12	108.315

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

using model chemistry: PBE1PBE/aug-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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Number	Element	Mulliken
1	C	-0.208
2	C	-0.208
3	C	-0.208
4	S	0.392
5	S	0.392
6	S	0.392
7	H	-0.047
8	H	-0.047
9	H	-0.047
10	H	-0.137
11	H	-0.137
12	H	-0.137

	x	y	z
x	15.767	0.000	0.000
y	0.000	15.771	-0.001
z	0.000	-0.001	11.318

<r²>	274.615
(<r²>)^1/2	16.572

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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