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	hartrees
Energy at 0K	-1311.833438
Energy at 298.15K	-1311.840974
HF Energy	-1311.833438
Nuclear repulsion energy	447.131202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3068	3050	1.27
2	A₁	2962	2945	46.25
3	A₁	1349	1342	13.65
4	A₁	875	870	10.30
5	A₁	635	632	4.07
6	A₁	383	380	0.01
7	A₁	283	281	1.75
8	A₂	1112	1106	0.00
9	A₂	1049	1042	0.00
10	A₂	682	678	0.00
11	E	3070	3052	0.09
11	E	3070	3052	0.09
12	E	2970	2952	6.06
12	E	2970	2952	6.06
13	E	1335	1327	3.37
13	E	1335	1327	3.37
14	E	1176	1169	13.49
14	E	1176	1169	13.49
15	E	1129	1122	14.90
15	E	1129	1122	14.90
16	E	752	747	0.08
16	E	752	747	0.08
17	E	698	694	39.43
17	E	698	694	39.43
18	E	641	637	5.37
18	E	641	637	5.37
19	E	269	267	2.15
19	E	269	267	2.15
20	E	176	174	0.00
20	E	176	174	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.598	0.410
C2	1.383	-0.799	0.410
C3	-1.383	-0.799	0.410
S4	1.559	0.900	-0.257
S5	0.000	-1.800	-0.257
S6	-1.559	0.900	-0.257
H7	0.000	1.512	1.518
H8	1.310	-0.756	1.518
H9	-1.310	-0.756	1.518
H10	0.000	2.671	0.141
H11	2.313	-1.336	0.141
H12	-2.313	-1.336	0.141

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7670	2.7670	1.8337	3.4627	1.8337	1.1115	2.9126	2.9126	1.1069	3.7452	3.7452
C2	2.7670		2.7670	1.8337	1.8337	3.4627	2.9126	1.1115	2.9126	3.7452	1.1069	3.7452
C3	2.7670	2.7670		3.4627	1.8337	1.8337	2.9126	2.9126	1.1115	3.7452	3.7452	1.1069
S4	1.8337	1.8337	3.4627		3.1181	3.1181	2.4410	2.4410	3.7585	2.3928	2.3928	4.4891
S5	3.4627	1.8337	1.8337	3.1181		3.1181	3.7585	2.4410	2.4410	4.4891	2.3928	2.3928
S6	1.8337	3.4627	1.8337	3.1181	3.1181		2.4410	3.7585	2.4410	2.3928	4.4891	2.3928
H7	1.1115	2.9126	2.9126	2.4410	3.7585	2.4410		2.6195	2.6195	1.8001	3.9191	3.9191
H8	2.9126	1.1115	2.9126	2.4410	2.4410	3.7585	2.6195		2.6195	3.9191	1.8001	3.9191
H9	2.9126	2.9126	1.1115	3.7585	2.4410	2.4410	2.6195	2.6195		3.9191	3.9191	1.8001
H10	1.1069	3.7452	3.7452	2.3928	4.4891	2.3928	1.8001	3.9191	3.9191		4.6266	4.6266
H11	3.7452	1.1069	3.7452	2.3928	2.3928	4.4891	3.9191	1.8001	3.9191	4.6266		4.6266
H12	3.7452	3.7452	1.1069	4.4891	2.3928	2.3928	3.9191	3.9191	1.8001	4.6266	4.6266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.959	C1	S6	C3	97.959
C2	S5	C3	97.959	S4	C1	S6	116.474
S4	C1	H7	109.497	S4	C1	H10	106.282
S4	C2	S5	116.474	S4	C2	H8	109.497
S4	C2	H11	106.282	S5	C2	H8	109.497
S5	C2	H11	106.282	S5	C3	S6	116.474
S5	C3	H9	109.497	S5	C3	H12	106.282
S6	C1	H7	109.497	S6	C1	H10	106.282
S6	C3	H9	109.497	S6	C3	H12	106.282
H7	C1	H10	108.472	H8	C2	H11	108.472
H9	C3	H12	108.472

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.213
2	C	-0.213
3	C	-0.213
4	S	0.026
5	S	0.026
6	S	0.026
7	H	0.089
8	H	0.089
9	H	0.089
10	H	0.098
11	H	0.098
12	H	0.098

<r²>	279.025
(<r²>)^1/2	16.704

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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