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	hartrees
Energy at 0K	-1311.983114
Energy at 298.15K	-1311.990985
HF Energy	-1311.983114
Nuclear repulsion energy	452.746698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3025	1.57
2	A₁	3066	2939	50.19
3	A₁	1449	1389	19.49
4	A₁	934	895	25.31
5	A₁	671	644	2.71
6	A₁	403	387	0.15
7	A₁	294	282	1.77
8	A₂	1224	1173	0.00
9	A₂	1141	1094	0.00
10	A₂	760	728	0.00
11	E	3157	3026	0.00
11	E	3157	3026	0.00
12	E	3071	2944	4.38
12	E	3071	2944	4.38
13	E	1431	1372	8.28
13	E	1431	1372	8.28
14	E	1283	1230	13.97
14	E	1283	1230	13.97
15	E	1231	1179	19.06
15	E	1231	1179	19.06
16	E	802	769	1.06
16	E	802	769	1.06
17	E	753	722	36.12
17	E	753	722	36.12
18	E	679	651	2.94
18	E	679	651	2.93
19	E	283	271	1.59
19	E	283	271	1.59
20	E	183	176	0.01
20	E	183	176	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.580	0.403
C2	1.369	-0.790	0.403
C3	-1.369	-0.790	0.403
S4	1.540	0.889	-0.253
S5	0.000	-1.778	-0.253
S6	-1.540	0.889	-0.253
H7	0.000	1.513	1.494
H8	1.310	-0.756	1.494
H9	-1.310	-0.756	1.494
H10	0.000	2.637	0.136
H11	2.284	-1.319	0.136
H12	-2.284	-1.319	0.136

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7371	2.7371	1.8105	3.4214	1.8105	1.0939	2.8927	2.8927	1.0903	3.7004	3.7004
C2	2.7371		2.7371	1.8105	1.8105	3.4214	2.8927	1.0939	2.8927	3.7004	1.0903	3.7004
C3	2.7371	2.7371		3.4214	1.8105	1.8105	2.8927	2.8927	1.0939	3.7004	3.7004	1.0903
S4	1.8105	1.8105	3.4214		3.0791	3.0791	2.4108	2.4108	3.7255	2.3620	2.3620	4.4323
S5	3.4214	1.8105	1.8105	3.0791		3.0791	3.7255	2.4108	2.4108	4.4323	2.3620	2.3620
S6	1.8105	3.4214	1.8105	3.0791	3.0791		2.4108	3.7255	2.4108	2.3620	4.4323	2.3620
H7	1.0939	2.8927	2.8927	2.4108	3.7255	2.4108		2.6200	2.6200	1.7637	3.8832	3.8832
H8	2.8927	1.0939	2.8927	2.4108	2.4108	3.7255	2.6200		2.6200	3.8832	1.7637	3.8832
H9	2.8927	2.8927	1.0939	3.7255	2.4108	2.4108	2.6200	2.6200		3.8832	3.8832	1.7637
H10	1.0903	3.7004	3.7004	2.3620	4.4323	2.3620	1.7637	3.8832	3.8832		4.5683	4.5683
H11	3.7004	1.0903	3.7004	2.3620	2.3620	4.4323	3.8832	1.7637	3.8832	4.5683		4.5683
H12	3.7004	3.7004	1.0903	4.4323	2.3620	2.3620	3.8832	3.8832	1.7637	4.5683	4.5683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.209	C1	S6	C3	98.209
C2	S5	C3	98.209	S4	C1	S6	116.504
S4	C1	H7	109.736	S4	C1	H10	106.367
S4	C2	S5	116.504	S4	C2	H8	109.736
S4	C2	H11	106.367	S5	C2	H8	109.736
S5	C2	H11	106.367	S5	C3	S6	116.504
S5	C3	H9	109.736	S5	C3	H12	106.367
S6	C1	H7	109.736	S6	C1	H10	106.367
S6	C3	H9	109.736	S6	C3	H12	106.367
H7	C1	H10	107.696	H8	C2	H11	107.696
H9	C3	H12	107.696

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

using model chemistry: PBE1PBE/6-311G*

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	-0.787
2	C	-0.787
3	C	-0.787
4	S	0.208
5	S	0.208
6	S	0.208
7	H	0.280
8	H	0.280
9	H	0.280
10	H	0.299
11	H	0.299
12	H	0.299

	x	y	z
x	13.657	0.000	0.000
y	0.000	13.658	-0.000
z	0.000	-0.000	8.676

<r²>	274.011
(<r²>)^1/2	16.553

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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