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	hartrees
Energy at 0K	-1311.881166
Energy at 298.15K	-1311.888742
HF Energy	-1311.881166
Nuclear repulsion energy	447.519040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	3038	1.15
2	A₁	2975	2942	46.11
3	A₁	1379	1363	15.17
4	A₁	891	881	14.06
5	A₁	634	627	3.83
6	A₁	382	378	0.00
7	A₁	285	281	1.49
8	A₂	1150	1137	0.00
9	A₂	1074	1062	0.00
10	A₂	679	672	0.00
11	E	3074	3040	0.01
11	E	3074	3040	0.01
12	E	2983	2950	4.86
12	E	2983	2950	4.86
13	E	1365	1350	4.68
13	E	1365	1350	4.68
14	E	1209	1196	13.33
14	E	1209	1196	13.33
15	E	1155	1142	12.95
15	E	1155	1142	12.96
16	E	766	758	0.16
16	E	766	758	0.16
17	E	695	687	42.32
17	E	695	687	42.33
18	E	640	632	4.66
18	E	640	632	4.66
19	E	267	264	2.18
19	E	267	264	2.18
20	E	178	176	0.00
20	E	178	176	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.595	0.410
C2	1.382	-0.798	0.410
C3	-1.382	-0.798	0.410
S4	1.560	0.901	-0.257
S5	0.000	-1.802	-0.257
S6	-1.560	0.901	-0.257
H7	0.000	1.506	1.507
H8	1.304	-0.753	1.507
H9	-1.304	-0.753	1.507
H10	0.000	2.660	0.149
H11	2.304	-1.330	0.149
H12	-2.304	-1.330	0.149

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7630	2.7630	1.8333	3.4616	1.8333	1.1006	2.9012	2.9012	1.0966	3.7329	3.7329
C2	2.7630		2.7630	1.8333	1.8333	3.4616	2.9012	1.1006	2.9012	3.7329	1.0966	3.7329
C3	2.7630	2.7630		3.4616	1.8333	1.8333	2.9012	2.9012	1.1006	3.7329	3.7329	1.0966
S4	1.8333	1.8333	3.4616		3.1203	3.1203	2.4312	2.4312	3.7481	2.3864	2.3864	4.4803
S5	3.4616	1.8333	1.8333	3.1203		3.1203	3.7481	2.4312	2.4312	4.4803	2.3864	2.3864
S6	1.8333	3.4616	1.8333	3.1203	3.1203		2.4312	3.7481	2.4312	2.3864	4.4803	2.3864
H7	1.1006	2.9012	2.9012	2.4312	3.7481	2.4312		2.6079	2.6079	1.7825	3.8980	3.8980
H8	2.9012	1.1006	2.9012	2.4312	2.4312	3.7481	2.6079		2.6079	3.8980	1.7825	3.8980
H9	2.9012	2.9012	1.1006	3.7481	2.4312	2.4312	2.6079	2.6079		3.8980	3.8980	1.7825
H10	1.0966	3.7329	3.7329	2.3864	4.4803	2.3864	1.7825	3.8980	3.8980		4.6079	4.6079
H11	3.7329	1.0966	3.7329	2.3864	2.3864	4.4803	3.8980	1.7825	3.8980	4.6079		4.6079
H12	3.7329	3.7329	1.0966	4.4803	2.3864	2.3864	3.8980	3.8980	1.7825	4.6079	4.6079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.803	C1	S6	C3	97.803
C2	S5	C3	97.802	S4	C1	S6	116.645
S4	C1	H7	109.369	S4	C1	H10	106.345
S4	C2	S5	116.645	S4	C2	H8	109.369
S4	C2	H11	106.345	S5	C2	H8	109.369
S5	C2	H11	106.345	S5	C3	S6	116.645
S5	C3	H9	109.369	S5	C3	H12	106.345
S6	C1	H7	109.369	S6	C1	H10	106.345
S6	C3	H9	109.369	S6	C3	H12	106.345
H7	C1	H10	108.432	H8	C2	H11	108.432
H9	C3	H12	108.432

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

using model chemistry: PBEPBE/TZVP

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	-0.424
2	C	-0.424
3	C	-0.424
4	S	0.059
5	S	0.059
6	S	0.059
7	H	0.174
8	H	0.174
9	H	0.174
10	H	0.191
11	H	0.191
12	H	0.191

	x	y	z
x	14.758	0.000	0.000
y	0.000	14.758	-0.001
z	0.000	-0.001	9.533

<r²>	279.279
(<r²>)^1/2	16.712

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

using model chemistry: PBEPBE/TZVP

States and conformations

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