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	hartrees
Energy at 0K	-1308.816097
Energy at 298.15K	-1308.823846
HF Energy	-1308.816097
Nuclear repulsion energy	454.852347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3064	3026	0.11
2	A₁	2949	2913	44.83
3	A₁	1345	1329	34.75
4	A₁	890	879	21.90
5	A₁	663	655	2.06
6	A₁	392	387	0.08
7	A₁	304	300	0.73
8	A₂	1150	1135	0.00
9	A₂	1077	1064	0.00
10	A₂	720	711	0.00
11	E	3066	3029	2.08
11	E	3066	3029	2.08
12	E	2961	2924	1.84
12	E	2961	2924	1.84
13	E	1329	1313	12.20
13	E	1329	1313	12.20
14	E	1206	1191	7.88
14	E	1206	1191	7.88
15	E	1161	1146	16.36
15	E	1161	1146	16.36
16	E	756	747	3.26
16	E	756	747	3.26
17	E	731	722	40.56
17	E	731	722	40.55
18	E	670	662	5.92
18	E	670	662	5.92
19	E	274	271	2.25
19	E	274	271	2.25
20	E	190	188	0.10
20	E	190	188	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.559	0.407
C2	1.350	-0.779	0.407
C3	-1.350	-0.779	0.407
S4	1.534	0.885	-0.258
S5	0.000	-1.771	-0.258
S6	-1.534	0.885	-0.258
H7	0.000	1.445	1.507
H8	1.252	-0.723	1.507
H9	-1.252	-0.723	1.507
H10	0.000	2.634	0.180
H11	2.281	-1.317	0.180
H12	-2.281	-1.317	0.180

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.6999	2.6999	1.8022	3.3955	1.8022	1.1052	2.8250	2.8250	1.0989	3.6776	3.6776
C2	2.6999		2.6999	1.8022	1.8022	3.3955	2.8250	1.1052	2.8250	3.6776	1.0989	3.6776
C3	2.6999	2.6999		3.3955	1.8022	1.8022	2.8250	2.8250	1.1052	3.6776	3.6776	1.0989
S4	1.8022	1.8022	3.3955		3.0673	3.0673	2.4040	2.4040	3.6685	2.3667	2.3667	4.4266
S5	3.3955	1.8022	1.8022	3.0673		3.0673	3.6685	2.4040	2.4040	4.4266	2.3667	2.3667
S6	1.8022	3.3955	1.8022	3.0673	3.0673		2.4040	3.6685	2.4040	2.3667	4.4266	2.3667
H7	1.1052	2.8250	2.8250	2.4040	3.6685	2.4040		2.5034	2.5034	1.7811	3.8201	3.8201
H8	2.8250	1.1052	2.8250	2.4040	2.4040	3.6685	2.5034		2.5034	3.8201	1.7811	3.8201
H9	2.8250	2.8250	1.1052	3.6685	2.4040	2.4040	2.5034	2.5034		3.8201	3.8201	1.7811
H10	1.0989	3.6776	3.6776	2.3667	4.4266	2.3667	1.7811	3.8201	3.8201		4.5621	4.5621
H11	3.6776	1.0989	3.6776	2.3667	2.3667	4.4266	3.8201	1.7811	3.8201	4.5621		4.5621
H12	3.6776	3.6776	1.0989	4.4266	2.3667	2.3667	3.8201	3.8201	1.7811	4.5621	4.5621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.015	C1	S6	C3	97.015
C2	S5	C3	97.015	S4	C1	S6	116.635
S4	C1	H7	109.199	S4	C1	H10	106.813
S4	C2	S5	116.635	S4	C2	H8	109.199
S4	C2	H11	106.813	S5	C2	H8	109.199
S5	C2	H11	106.813	S5	C3	S6	116.635
S5	C3	H9	109.199	S5	C3	H12	106.813
S6	C1	H7	109.199	S6	C1	H10	106.813
S6	C3	H9	109.199	S6	C3	H12	106.813
H7	C1	H10	107.819	H8	C2	H11	107.819
H9	C3	H12	107.819

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

using model chemistry: LSDA/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	-0.670
2	C	-0.670
3	C	-0.670
4	S	0.211
5	S	0.211
6	S	0.211
7	H	0.216
8	H	0.216
9	H	0.216
10	H	0.243
11	H	0.243
12	H	0.243

	x	y	z
x	14.378	0.000	0.000
y	0.000	14.379	-0.000
z	0.000	-0.000	9.204

<r²>	271.472
(<r²>)^1/2	16.476

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

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

States and conformations

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