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	hartrees
Energy at 0K	-1305.792506
Energy at 298.15K	-1305.800179
HF Energy	-1305.792506
Nuclear repulsion energy	440.852471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3190	3058	0.00
2	A₁	3106	2978	21.03
3	A₁	1496	1435	28.57
4	A₁	933	894	19.23
5	A₁	623	598	7.13
6	A₁	390	374	0.19
7	A₁	284	272	2.40
8	A₂	1224	1174	0.00
9	A₂	1143	1096	0.00
10	A₂	720	690	0.66
11	E	3191	3060	3.45
11	E	3191	3060	3.51
12	E	3113	2984	0.42
12	E	3113	2984	0.43
13	E	1476	1415	8.12
13	E	1476	1415	8.17
14	E	1279	1226	11.10
14	E	1279	1226	11.33
15	E	1220	1170	20.69
15	E	1220	1170	20.74
16	E	816	782	0.01
16	E	816	782	0.01
17	E	719	690	41.54
17	E	719	689	42.13
18	E	633	607	0.93
18	E	633	607	0.91
19	E	267	256	1.42
19	E	266	255	1.42
20	E	172	164	0.04
20	E	171	164	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.620	0.443
C2	1.403	-0.810	0.443
C3	-1.403	-0.810	0.443
S4	1.579	0.912	-0.275
S5	0.000	-1.823	-0.275
S6	-1.579	0.912	-0.275
H7	0.000	1.478	1.526
H8	1.280	-0.739	1.526
H9	-1.280	-0.739	1.526
H10	0.000	2.683	0.209
H11	2.323	-1.341	0.209
H12	-2.323	-1.341	0.209

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8056	2.8056	1.8734	3.5171	1.8734	1.0921	2.8940	2.8940	1.0885	3.7711	3.7711
C2	2.8056		2.8056	1.8734	1.8734	3.5171	2.8940	1.0921	2.8940	3.7711	1.0885	3.7711
C3	2.8056	2.8056		3.5171	1.8734	1.8734	2.8940	2.8940	1.0921	3.7711	3.7711	1.0885
S4	1.8734	1.8734	3.5171		3.1580	3.1580	2.4609	2.4609	3.7604	2.4215	2.4215	4.5318
S5	3.5171	1.8734	1.8734	3.1580		3.1580	3.7604	2.4609	2.4609	4.5318	2.4215	2.4215
S6	1.8734	3.5171	1.8734	3.1580	3.1580		2.4609	3.7604	2.4609	2.4215	4.5318	2.4215
H7	1.0921	2.8940	2.8940	2.4609	3.7604	2.4609		2.5601	2.5601	1.7851	3.8836	3.8836
H8	2.8940	1.0921	2.8940	2.4609	2.4609	3.7604	2.5601		2.5601	3.8836	1.7851	3.8836
H9	2.8940	2.8940	1.0921	3.7604	2.4609	2.4609	2.5601	2.5601		3.8836	3.8836	1.7851
H10	1.0885	3.7711	3.7711	2.4215	4.5318	2.4215	1.7851	3.8836	3.8836		4.6466	4.6466
H11	3.7711	1.0885	3.7711	2.4215	2.4215	4.5318	3.8836	1.7851	3.8836	4.6466		4.6466
H12	3.7711	3.7711	1.0885	4.5318	2.4215	2.4215	3.8836	3.8836	1.7851	4.6466	4.6466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	96.971	C1	S6	C3	96.971
C2	S5	C3	96.971	S4	C1	S6	114.884
S4	C1	H7	109.314	S4	C1	H10	106.658
S4	C2	S5	114.884	S4	C2	H8	109.314
S4	C2	H11	106.658	S5	C2	H8	109.314
S5	C2	H11	106.658	S5	C3	S6	114.884
S5	C3	H9	109.314	S5	C3	H12	106.658
S6	C1	H7	109.314	S6	C1	H10	106.658
S6	C3	H9	109.314	S6	C3	H12	106.658
H7	C1	H10	109.891	H8	C2	H11	109.891
H9	C3	H12	109.891

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

using model chemistry: M06-2X/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	-0.897
2	C	-0.897
3	C	-0.897
4	S	0.348
5	S	0.348
6	S	0.348
7	H	0.259
8	H	0.259
9	H	0.259
10	H	0.290
11	H	0.290
12	H	0.290

	x	y	z
x	12.715	0.000	0.000
y	0.000	12.699	-0.003
z	0.000	-0.003	7.416

<r²>	286.631
(<r²>)^1/2	16.930

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

using model chemistry: M06-2X/3-21G

States and conformations

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