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	hartrees
Energy at 0K	-1311.888546
Energy at 298.15K	-1311.896404
HF Energy	-1311.888546
Nuclear repulsion energy	451.926972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3174	3016	0.71
2	A₁	3081	2928	36.69
3	A₁	1464	1391	18.18
4	A₁	940	893	18.34
5	A₁	675	641	4.97
6	A₁	406	386	0.03
7	A₁	292	278	2.41
8	A₂	1228	1167	0.00
9	A₂	1141	1084	0.00
10	A₂	769	731	0.00
11	E	3176	3018	0.14
11	E	3176	3018	0.14
12	E	3087	2934	3.35
12	E	3087	2934	3.35
13	E	1447	1376	8.01
13	E	1447	1376	8.02
14	E	1286	1222	16.11
14	E	1286	1222	16.11
15	E	1229	1168	21.72
15	E	1229	1168	21.72
16	E	811	770	0.36
16	E	811	770	0.36
17	E	761	723	31.78
17	E	761	723	31.78
18	E	684	650	2.26
18	E	684	650	2.26
19	E	284	270	1.70
19	E	284	270	1.70
20	E	181	172	0.00
20	E	181	172	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.585	0.401
C2	1.373	-0.793	0.401
C3	-1.373	-0.793	0.401
S4	1.542	0.890	-0.252
S5	0.000	-1.781	-0.252
S6	-1.542	0.890	-0.252
H7	0.000	1.520	1.496
H8	1.316	-0.760	1.496
H9	-1.316	-0.760	1.496
H10	0.000	2.644	0.131
H11	2.290	-1.322	0.131
H12	-2.290	-1.322	0.131

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7456	2.7456	1.8132	3.4286	1.8132	1.0965	2.9034	2.9034	1.0929	3.7106	3.7106
C2	2.7456		2.7456	1.8132	1.8132	3.4286	2.9034	1.0965	2.9034	3.7106	1.0929	3.7106
C3	2.7456	2.7456		3.4286	1.8132	1.8132	2.9034	2.9034	1.0965	3.7106	3.7106	1.0929
S4	1.8132	1.8132	3.4286		3.0842	3.0842	2.4144	2.4144	3.7347	2.3666	2.3666	4.4414
S5	3.4286	1.8132	1.8132	3.0842		3.0842	3.7347	2.4144	2.4144	4.4414	2.3666	2.3666
S6	1.8132	3.4286	1.8132	3.0842	3.0842		2.4144	3.7347	2.4144	2.3666	4.4414	2.3666
H7	1.0965	2.9034	2.9034	2.4144	3.7347	2.4144		2.6323	2.6323	1.7682	3.8964	3.8964
H8	2.9034	1.0965	2.9034	2.4144	2.4144	3.7347	2.6323		2.6323	3.8964	1.7682	3.8964
H9	2.9034	2.9034	1.0965	3.7347	2.4144	2.4144	2.6323	2.6323		3.8964	3.8964	1.7682
H10	1.0929	3.7106	3.7106	2.3666	4.4414	2.3666	1.7682	3.8964	3.8964		4.5798	4.5798
H11	3.7106	1.0929	3.7106	2.3666	2.3666	4.4414	3.8964	1.7682	3.8964	4.5798		4.5798
H12	3.7106	3.7106	1.0929	4.4414	2.3666	2.3666	3.8964	3.8964	1.7682	4.5798	4.5798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.419	C1	S6	C3	98.419
C2	S5	C3	98.418	S4	C1	S6	116.530
S4	C1	H7	109.684	S4	C1	H10	106.395
S4	C2	S5	116.530	S4	C2	H8	109.684
S4	C2	H11	106.395	S5	C2	H8	109.684
S5	C2	H11	106.395	S5	C3	S6	116.530
S5	C3	H9	109.684	S5	C3	H12	106.395
S6	C1	H7	109.684	S6	C1	H10	106.395
S6	C3	H9	109.684	S6	C3	H12	106.395
H7	C1	H10	107.727	H8	C2	H11	107.727
H9	C3	H12	107.727

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

using model chemistry: PBE1PBE/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	-0.654
2	C	-0.654
3	C	-0.654
4	S	0.179
5	S	0.179
6	S	0.179
7	H	0.226
8	H	0.226
9	H	0.226
10	H	0.249
11	H	0.249
12	H	0.249

<r²>	274.305
(<r²>)^1/2	16.562

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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