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	hartrees
Energy at 0K	-1312.657067
Energy at 298.15K	-1312.664714
HF Energy	-1312.657067
Nuclear repulsion energy	451.134374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3124	3016	1.31
2	A₁	3035	2930	34.44
3	A₁	1438	1388	9.29
4	A₁	913	881	8.85
5	A₁	647	624	2.77
6	A₁	383	369	0.01
7	A₁	269	259	1.44
8	A₂	1176	1135	0.00
9	A₂	1100	1061	0.00
10	A₂	717	692	0.00
11	E	3126	3017	0.00
11	E	3126	3017	0.00
12	E	3042	2937	4.29
12	E	3042	2937	4.27
13	E	1425	1376	2.15
13	E	1425	1376	2.14
14	E	1235	1192	13.78
14	E	1235	1192	13.78
15	E	1183	1142	14.91
15	E	1183	1142	14.92
16	E	784	757	0.19
16	E	784	757	0.18
17	E	719	694	35.11
17	E	719	694	35.13
18	E	655	632	3.02
18	E	655	632	3.01
19	E	267	258	1.93
19	E	267	258	1.93
20	E	169	163	0.02
20	E	169	163	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.592	0.406
C2	1.378	-0.796	0.406
C3	-1.378	-0.796	0.406
S4	1.543	0.891	-0.254
S5	0.000	-1.782	-0.254
S6	-1.543	0.891	-0.254
H7	0.000	1.515	1.495
H8	1.312	-0.758	1.495
H9	-1.312	-0.758	1.495
H10	0.000	2.644	0.130
H11	2.290	-1.322	0.130
H12	-2.290	-1.322	0.130

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7569	2.7569	1.8190	3.4378	1.8190	1.0917	2.9030	2.9030	1.0884	3.7165	3.7165
C2	2.7569		2.7569	1.8190	1.8190	3.4378	2.9030	1.0917	2.9030	3.7165	1.0884	3.7165
C3	2.7569	2.7569		3.4378	1.8190	1.8190	2.9030	2.9030	1.0917	3.7165	3.7165	1.0884
S4	1.8190	1.8190	3.4378		3.0868	3.0868	2.4148	2.4148	3.7327	2.3673	2.3673	4.4433
S5	3.4378	1.8190	1.8190	3.0868		3.0868	3.7327	2.4148	2.4148	4.4433	2.3673	2.3673
S6	1.8190	3.4378	1.8190	3.0868	3.0868		2.4148	3.7327	2.4148	2.3673	4.4433	2.3673
H7	1.0917	2.9030	2.9030	2.4148	3.7327	2.4148		2.6245	2.6245	1.7717	3.8936	3.8936
H8	2.9030	1.0917	2.9030	2.4148	2.4148	3.7327	2.6245		2.6245	3.8936	1.7717	3.8936
H9	2.9030	2.9030	1.0917	3.7327	2.4148	2.4148	2.6245	2.6245		3.8936	3.8936	1.7717
H10	1.0884	3.7165	3.7165	2.3673	4.4433	2.3673	1.7717	3.8936	3.8936		4.5804	4.5804
H11	3.7165	1.0884	3.7165	2.3673	2.3673	4.4433	3.8936	1.7717	3.8936	4.5804		4.5804
H12	3.7165	3.7165	1.0884	4.4433	2.3673	2.3673	3.8936	3.8936	1.7717	4.5804	4.5804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.542	C1	S6	C3	98.542
C2	S5	C3	98.542	S4	C1	S6	116.095
S4	C1	H7	109.577	S4	C1	H10	106.289
S4	C2	S5	116.095	S4	C2	H8	109.577
S4	C2	H11	106.289	S5	C2	H8	109.577
S5	C2	H11	106.289	S5	C3	S6	116.095
S5	C3	H9	109.577	S5	C3	H12	106.289
S6	C1	H7	109.577	S6	C1	H10	106.289
S6	C3	H9	109.577	S6	C3	H12	106.289
H7	C1	H10	108.712	H8	C2	H11	108.712
H9	C3	H12	108.712

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	0.051
2	C	0.051
3	C	0.051
4	S	-0.216
5	S	-0.216
6	S	-0.216
7	H	0.079
8	H	0.079
9	H	0.079
10	H	0.085
11	H	0.085
12	H	0.085

	x	y	z
x	16.056	0.000	0.000
y	0.000	16.065	-0.002
z	0.000	-0.002	11.488

<r²>	275.236
(<r²>)^1/2	16.590

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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