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	hartrees
Energy at 0K	-1312.526797
Energy at 298.15K	-1312.534419
HF Energy	-1312.526797
Nuclear repulsion energy	447.494900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3090	3045	2.58
2	A₁	2994	2951	56.77
3	A₁	1410	1389	11.97
4	A₁	905	892	13.51
5	A₁	628	619	4.07
6	A₁	388	382	0.02
7	A₁	296	292	1.49
8	A₂	1171	1154	0.00
9	A₂	1094	1078	0.00
10	A₂	663	654	0.00
11	E	3091	3047	0.54
11	E	3091	3047	0.55
12	E	3000	2957	7.25
12	E	3000	2957	7.25
13	E	1394	1374	2.92
13	E	1394	1374	2.91
14	E	1231	1213	17.90
14	E	1231	1213	17.89
15	E	1174	1157	12.55
15	E	1174	1157	12.55
16	E	783	772	0.02
16	E	783	772	0.02
17	E	681	672	44.12
17	E	681	672	44.10
18	E	631	622	5.92
18	E	631	622	5.92
19	E	272	268	2.07
19	E	272	268	2.07
20	E	181	178	0.00
20	E	181	178	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.596	0.412
C2	1.382	-0.798	0.412
C3	-1.382	-0.798	0.412
S4	1.560	0.901	-0.258
S5	0.000	-1.802	-0.258
S6	-1.560	0.901	-0.258
H7	0.000	1.495	1.503
H8	1.295	-0.748	1.503
H9	-1.295	-0.748	1.503
H10	0.000	2.658	0.159
H11	2.302	-1.329	0.159
H12	-2.302	-1.329	0.159

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7639	2.7639	1.8349	3.4631	1.8349	1.0956	2.8910	2.8910	1.0918	3.7304	3.7304
C2	2.7639		2.7639	1.8349	1.8349	3.4631	2.8910	1.0956	2.8910	3.7304	1.0918	3.7304
C3	2.7639	2.7639		3.4631	1.8349	1.8349	2.8910	2.8910	1.0956	3.7304	3.7304	1.0918
S4	1.8349	1.8349	3.4631		3.1209	3.1209	2.4268	2.4268	3.7379	2.3865	2.3865	4.4791
S5	3.4631	1.8349	1.8349	3.1209		3.1209	3.7379	2.4268	2.4268	4.4791	2.3865	2.3865
S6	1.8349	3.4631	1.8349	3.1209	3.1209		2.4268	3.7379	2.4268	2.3865	4.4791	2.3865
H7	1.0956	2.8910	2.8910	2.4268	3.7379	2.4268		2.5897	2.5897	1.7773	3.8833	3.8833
H8	2.8910	1.0956	2.8910	2.4268	2.4268	3.7379	2.5897		2.5897	3.8833	1.7773	3.8833
H9	2.8910	2.8910	1.0956	3.7379	2.4268	2.4268	2.5897	2.5897		3.8833	3.8833	1.7773
H10	1.0918	3.7304	3.7304	2.3865	4.4791	2.3865	1.7773	3.8833	3.8833		4.6035	4.6035
H11	3.7304	1.0918	3.7304	2.3865	2.3865	4.4791	3.8833	1.7773	3.8833	4.6035		4.6035
H12	3.7304	3.7304	1.0918	4.4791	2.3865	2.3865	3.8833	3.8833	1.7773	4.6035	4.6035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.731	C1	S6	C3	97.731
C2	S5	C3	97.731	S4	C1	S6	116.519
S4	C1	H7	109.200	S4	C1	H10	106.478
S4	C2	S5	116.519	S4	C2	H8	109.200
S4	C2	H11	106.478	S5	C2	H8	109.200
S5	C2	H11	106.478	S5	C3	S6	116.519
S5	C3	H9	109.200	S5	C3	H12	106.478
S6	C1	H7	109.200	S6	C1	H10	106.478
S6	C3	H9	109.200	S6	C3	H12	106.478
H7	C1	H10	108.680	H8	C2	H11	108.680
H9	C3	H12	108.680

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

using model chemistry: B97D3/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	-0.366
2	C	-0.366
3	C	-0.366
4	S	0.035
5	S	0.035
6	S	0.035
7	H	0.155
8	H	0.155
9	H	0.155
10	H	0.176
11	H	0.176
12	H	0.176

	x	y	z
x	14.668	0.000	0.000
y	0.000	14.667	-0.001
z	0.000	-0.001	9.445

<r²>	279.132
(<r²>)^1/2	16.707

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

using model chemistry: B97D3/TZVP

States and conformations

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