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	hartrees
Energy at 0K	-1312.624606
Energy at 298.15K	-1312.632372
HF Energy	-1312.624606
Nuclear repulsion energy	454.032607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3035	1.06
2	A₁	3063	2941	50.87
3	A₁	1423	1366	20.04
4	A₁	920	883	20.98
5	A₁	670	643	2.91
6	A₁	392	377	0.01
7	A₁	276	265	1.26
8	A₂	1206	1158	0.00
9	A₂	1125	1080	0.00
10	A₂	753	723	0.00
11	E	3163	3037	0.01
11	E	3163	3037	0.01
12	E	3072	2950	3.51
12	E	3072	2950	3.50
13	E	1409	1353	6.20
13	E	1409	1353	6.20
14	E	1265	1215	14.21
14	E	1265	1215	14.17
15	E	1210	1161	18.06
15	E	1210	1161	18.06
16	E	785	754	2.71
16	E	785	754	2.69
17	E	748	718	35.36
17	E	748	718	35.34
18	E	675	648	3.27
18	E	675	648	3.22
19	E	272	261	1.44
19	E	271	261	1.43
20	E	174	167	0.04
20	E	174	167	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.571	0.408
C2	1.360	-0.785	0.408
C3	-1.360	-0.785	0.408
S4	1.535	0.886	-0.256
S5	0.000	-1.773	-0.256
S6	-1.535	0.886	-0.256
H7	0.000	1.476	1.495
H8	1.279	-0.738	1.495
H9	-1.279	-0.738	1.495
H10	0.000	2.630	0.162
H11	2.278	-1.315	0.162
H12	-2.278	-1.315	0.162

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7209	2.7209	1.8074	3.4089	1.8074	1.0917	2.8548	2.8548	1.0873	3.6847	3.6847
C2	2.7209		2.7209	1.8074	1.8074	3.4089	2.8548	1.0917	2.8548	3.6847	1.0873	3.6847
C3	2.7209	2.7209		3.4089	1.8074	1.8074	2.8548	2.8548	1.0917	3.6847	3.6847	1.0873
S4	1.8074	1.8074	3.4089		3.0704	3.0704	2.4029	2.4029	3.6913	2.3605	2.3605	4.4225
S5	3.4089	1.8074	1.8074	3.0704		3.0704	3.6913	2.4029	2.4029	4.4225	2.3605	2.3605
S6	1.8074	3.4089	1.8074	3.0704	3.0704		2.4029	3.6913	2.4029	2.3605	4.4225	2.3605
H7	1.0917	2.8548	2.8548	2.4029	3.6913	2.4029		2.5573	2.5573	1.7635	3.8418	3.8418
H8	2.8548	1.0917	2.8548	2.4029	2.4029	3.6913	2.5573		2.5573	3.8418	1.7635	3.8418
H9	2.8548	2.8548	1.0917	3.6913	2.4029	2.4029	2.5573	2.5573		3.8418	3.8418	1.7635
H10	1.0873	3.6847	3.6847	2.3605	4.4225	2.3605	1.7635	3.8418	3.8418		4.5554	4.5554
H11	3.6847	1.0873	3.6847	2.3605	2.3605	4.4225	3.8418	1.7635	3.8418	4.5554		4.5554
H12	3.6847	3.6847	1.0873	4.4225	2.3605	2.3605	3.8418	3.8418	1.7635	4.5554	4.5554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.656	C1	S6	C3	97.656
C2	S5	C3	97.656	S4	C1	S6	116.294
S4	C1	H7	109.470	S4	C1	H10	106.603
S4	C2	S5	116.294	S4	C2	H8	109.470
S4	C2	H11	106.603	S5	C2	H8	109.470
S5	C2	H11	106.603	S5	C3	S6	116.294
S5	C3	H9	109.470	S5	C3	H12	106.603
S6	C1	H7	109.470	S6	C1	H10	106.603
S6	C3	H9	109.470	S6	C3	H12	106.603
H7	C1	H10	108.052	H8	C2	H11	108.052
H9	C3	H12	108.052

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

using model chemistry: B1B95/6-311G**

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	-0.576
2	C	-0.576
3	C	-0.576
4	S	0.169
5	S	0.169
6	S	0.169
7	H	0.196
8	H	0.196
9	H	0.196
10	H	0.211
11	H	0.211
12	H	0.211

	x	y	z
x	13.698	0.000	0.000
y	0.000	13.701	-0.000
z	0.000	-0.000	8.777

<r²>	272.212
(<r²>)^1/2	16.499

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

using model chemistry: B1B95/6-311G**

States and conformations

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