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	hartrees
Energy at 0K	-1306.306117
Energy at 298.15K	-1306.313806
HF Energy	-1306.306117
Nuclear repulsion energy	448.697720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3126	3019	0.98
2	A₁	3041	2936	42.07
3	A₁	1497	1446	24.64
4	A₁	942	910	19.90
5	A₁	637	615	5.30
6	A₁	396	382	0.05
7	A₁	290	280	2.07
8	A₂	1235	1193	0.00
9	A₂	1153	1114	0.00
10	A₂	683	660	0.00
11	E	3128	3021	0.00
11	E	3128	3021	0.00
12	E	3048	2943	4.21
12	E	3048	2943	4.20
13	E	1481	1430	9.33
13	E	1481	1430	9.33
14	E	1284	1240	8.73
14	E	1284	1240	8.73
15	E	1238	1195	19.99
15	E	1238	1195	19.99
16	E	813	786	0.31
16	E	813	786	0.31
17	E	695	671	37.92
17	E	695	671	37.92
18	E	640	618	7.13
18	E	640	618	7.13
19	E	274	265	1.97
19	E	274	265	1.97
20	E	178	172	0.02
20	E	178	172	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.589	0.421
C2	1.376	-0.794	0.421
C3	-1.376	-0.794	0.421
S4	1.552	0.896	-0.264
S5	0.000	-1.792	-0.264
S6	-1.552	0.896	-0.264
H7	0.000	1.478	1.513
H8	1.280	-0.739	1.513
H9	-1.280	-0.739	1.513
H10	0.000	2.656	0.180
H11	2.300	-1.328	0.180
H12	-2.300	-1.328	0.180

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7516	2.7516	1.8325	3.4496	1.8325	1.0977	2.8719	2.8719	1.0946	3.7226	3.7226
C2	2.7516		2.7516	1.8325	1.8325	3.4496	2.8719	1.0977	2.8719	3.7226	1.0946	3.7226
C3	2.7516	2.7516		3.4496	1.8325	1.8325	2.8719	2.8719	1.0977	3.7226	3.7226	1.0946
S4	1.8325	1.8325	3.4496		3.1042	3.1042	2.4302	2.4302	3.7217	2.3884	2.3884	4.4707
S5	3.4496	1.8325	1.8325	3.1042		3.1042	3.7217	2.4302	2.4302	4.4707	2.3884	2.3884
S6	1.8325	3.4496	1.8325	3.1042	3.1042		2.4302	3.7217	2.4302	2.3884	4.4707	2.3884
H7	1.0977	2.8719	2.8719	2.4302	3.7217	2.4302		2.5596	2.5596	1.7794	3.8656	3.8656
H8	2.8719	1.0977	2.8719	2.4302	2.4302	3.7217	2.5596		2.5596	3.8656	1.7794	3.8656
H9	2.8719	2.8719	1.0977	3.7217	2.4302	2.4302	2.5596	2.5596		3.8656	3.8656	1.7794
H10	1.0946	3.7226	3.7226	2.3884	4.4707	2.3884	1.7794	3.8656	3.8656		4.6009	4.6009
H11	3.7226	1.0946	3.7226	2.3884	2.3884	4.4707	3.8656	1.7794	3.8656	4.6009		4.6009
H12	3.7226	3.7226	1.0946	4.4707	2.3884	2.3884	3.8656	3.8656	1.7794	4.6009	4.6009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.318	C1	S6	C3	97.318
C2	S5	C3	97.318	S4	C1	S6	115.774
S4	C1	H7	109.498	S4	C1	H10	106.638
S4	C2	S5	115.774	S4	C2	H8	109.498
S4	C2	H11	106.638	S5	C2	H8	109.498
S5	C2	H11	106.638	S5	C3	S6	115.774
S5	C3	H9	109.498	S5	C3	H12	106.638
S6	C1	H7	109.498	S6	C1	H10	106.638
S6	C3	H9	109.498	S6	C3	H12	106.638
H7	C1	H10	108.516	H8	C2	H11	108.516
H9	C3	H12	108.516

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

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	-0.750
2	C	-0.750
3	C	-0.750
4	S	0.223
5	S	0.223
6	S	0.223
7	H	0.252
8	H	0.252
9	H	0.252
10	H	0.275
11	H	0.275
12	H	0.275

<r²>	277.433
(<r²>)^1/2	16.656

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

using model chemistry: TPSSh/3-21G*

States and conformations

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