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	hartrees
Energy at 0K	-1311.779699
Energy at 298.15K	-1311.787298
HF Energy	-1311.779699
Nuclear repulsion energy	447.504854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	3043	1.17
2	A₁	2985	2944	40.95
3	A₁	1395	1376	15.97
4	A₁	897	884	15.19
5	A₁	639	630	4.42
6	A₁	387	382	0.01
7	A₁	285	281	2.04
8	A₂	1157	1141	0.00
9	A₂	1084	1069	0.00
10	A₂	686	677	0.00
11	E	3087	3045	0.12
11	E	3087	3045	0.12
12	E	2992	2951	3.84
12	E	2992	2951	3.84
13	E	1380	1361	6.26
13	E	1380	1361	6.26
14	E	1216	1199	16.84
14	E	1216	1199	16.84
15	E	1168	1152	19.52
15	E	1168	1152	19.52
16	E	772	762	0.00
16	E	772	762	0.00
17	E	700	691	40.06
17	E	700	691	40.06
18	E	645	636	5.32
18	E	645	636	5.32
19	E	274	270	2.40
19	E	274	270	2.40
20	E	180	177	0.00
20	E	180	177	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.598	0.406
C2	1.384	-0.799	0.406
C3	-1.384	-0.799	0.406
S4	1.559	0.900	-0.255
S5	0.000	-1.801	-0.255
S6	-1.559	0.900	-0.255
H7	0.000	1.521	1.508
H8	1.318	-0.761	1.508
H9	-1.318	-0.761	1.508
H10	0.000	2.664	0.137
H11	2.307	-1.332	0.137
H12	-2.307	-1.332	0.137

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7680	2.7680	1.8319	3.4624	1.8319	1.1040	2.9177	2.9177	1.0999	3.7394	3.7394
C2	2.7680		2.7680	1.8319	1.8319	3.4624	2.9177	1.1040	2.9177	3.7394	1.0999	3.7394
C3	2.7680	2.7680		3.4624	1.8319	1.8319	2.9177	2.9177	1.1040	3.7394	3.7394	1.0999
S4	1.8319	1.8319	3.4624		3.1186	3.1186	2.4341	2.4341	3.7607	2.3868	2.3868	4.4820
S5	3.4624	1.8319	1.8319	3.1186		3.1186	3.7607	2.4341	2.4341	4.4820	2.3868	2.3868
S6	1.8319	3.4624	1.8319	3.1186	3.1186		2.4341	3.7607	2.4341	2.3868	4.4820	2.3868
H7	1.1040	2.9177	2.9177	2.4341	3.7607	2.4341		2.6353	2.6353	1.7850	3.9176	3.9176
H8	2.9177	1.1040	2.9177	2.4341	2.4341	3.7607	2.6353		2.6353	3.9176	1.7850	3.9176
H9	2.9177	2.9177	1.1040	3.7607	2.4341	2.4341	2.6353	2.6353		3.9176	3.9176	1.7850
H10	1.0999	3.7394	3.7394	2.3868	4.4820	2.3868	1.7850	3.9176	3.9176		4.6148	4.6148
H11	3.7394	1.0999	3.7394	2.3868	2.3868	4.4820	3.9176	1.7850	3.9176	4.6148		4.6148
H12	3.7394	3.7394	1.0999	4.4820	2.3868	2.3868	3.9176	3.9176	1.7850	4.6148	4.6148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.137	C1	S6	C3	98.137
C2	S5	C3	98.137	S4	C1	S6	116.681
S4	C1	H7	109.497	S4	C1	H10	106.305
S4	C2	S5	116.681	S4	C2	H8	109.497
S4	C2	H11	106.305	S5	C2	H8	109.497
S5	C2	H11	106.305	S5	C3	S6	116.681
S5	C3	H9	109.497	S5	C3	H12	106.305
S6	C1	H7	109.497	S6	C1	H10	106.305
S6	C3	H9	109.497	S6	C3	H12	106.305
H7	C1	H10	108.177	H8	C2	H11	108.177
H9	C3	H12	108.177

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

using model chemistry: PBEPBEultrafine/6-31G**

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	-0.526
2	C	-0.526
3	C	-0.526
4	S	0.154
5	S	0.154
6	S	0.154
7	H	0.176
8	H	0.176
9	H	0.176
10	H	0.196
11	H	0.196
12	H	0.196

<r²>	279.020
(<r²>)^1/2	16.704

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

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

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