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	hartrees
Energy at 0K	-1311.914721
Energy at 298.15K	-1311.922279
HF Energy	-1311.914721
Nuclear repulsion energy	450.897792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	3019	1.18
2	A₁	2960	2924	40.78
3	A₁	1375	1358	13.06
4	A₁	884	874	10.10
5	A₁	639	631	2.73
6	A₁	381	377	0.00
7	A₁	280	277	1.75
8	A₂	1134	1121	0.00
9	A₂	1065	1052	0.00
10	A₂	692	684	0.00
11	E	3058	3021	0.06
11	E	3058	3021	0.06
12	E	2968	2932	4.98
12	E	2968	2932	4.98
13	E	1362	1346	3.63
13	E	1362	1346	3.63
14	E	1192	1177	9.62
14	E	1192	1177	9.62
15	E	1145	1131	13.23
15	E	1145	1131	13.23
16	E	761	751	0.06
16	E	761	751	0.06
17	E	703	694	32.66
17	E	703	694	32.66
18	E	645	638	4.90
18	E	645	638	4.90
19	E	268	265	2.24
19	E	268	265	2.24
20	E	175	173	0.01
20	E	175	173	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.589	0.403
C2	1.376	-0.795	0.403
C3	-1.376	-0.795	0.403
S4	1.544	0.891	-0.252
S5	0.000	-1.782	-0.252
S6	-1.544	0.891	-0.252
H7	0.000	1.530	1.501
H8	1.325	-0.765	1.501
H9	-1.325	-0.765	1.501
H10	0.000	2.647	0.115
H11	2.292	-1.323	0.115
H12	-2.292	-1.323	0.115

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7523	2.7523	1.8161	3.4345	1.8161	1.0997	2.9164	2.9164	1.0962	3.7175	3.7175
C2	2.7523		2.7523	1.8161	1.8161	3.4345	2.9164	1.0997	2.9164	3.7175	1.0962	3.7175
C3	2.7523	2.7523		3.4345	1.8161	1.8161	2.9164	2.9164	1.0997	3.7175	3.7175	1.0962
S4	1.8161	1.8161	3.4345		3.0872	3.0873	2.4215	2.4215	3.7480	2.3664	2.3664	4.4444
S5	3.4345	1.8161	1.8161	3.0872		3.0872	3.7480	2.4215	2.4215	4.4444	2.3664	2.3664
S6	1.8161	3.4345	1.8161	3.0873	3.0872		2.4215	3.7480	2.4215	2.3664	4.4444	2.3664
H7	1.0997	2.9164	2.9164	2.4215	3.7480	2.4215		2.6509	2.6509	1.7795	3.9140	3.9140
H8	2.9164	1.0997	2.9164	2.4215	2.4215	3.7480	2.6509		2.6509	3.9140	1.7795	3.9140
H9	2.9164	2.9164	1.0997	3.7480	2.4215	2.4215	2.6509	2.6509		3.9140	3.9140	1.7795
H10	1.0962	3.7175	3.7175	2.3664	4.4444	2.3664	1.7795	3.9140	3.9140		4.5844	4.5844
H11	3.7175	1.0962	3.7175	2.3664	2.3664	4.4444	3.9140	1.7795	3.9140	4.5844		4.5844
H12	3.7175	3.7175	1.0962	4.4444	2.3664	2.3664	3.9140	3.9140	1.7795	4.5844	4.5844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.532	C1	S6	C3	98.532
C2	S5	C3	98.532	S4	C1	S6	116.412
S4	C1	H7	109.846	S4	C1	H10	106.034
S4	C2	S5	116.412	S4	C2	H8	109.846
S4	C2	H11	106.034	S5	C2	H8	109.846
S5	C2	H11	106.034	S5	C3	S6	116.412
S5	C3	H9	109.846	S5	C3	H12	106.034
S6	C1	H7	109.846	S6	C1	H10	106.034
S6	C3	H9	109.846	S6	C3	H12	106.034
H7	C1	H10	108.264	H8	C2	H11	108.264
H9	C3	H12	108.264

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.166
2	C	-0.166
3	C	-0.166
4	S	-0.084
5	S	-0.084
6	S	-0.084
7	H	0.115
8	H	0.115
9	H	0.115
10	H	0.135
11	H	0.135
12	H	0.135

	x	y	z
x	15.288	0.000	0.000
y	0.000	15.289	-0.001
z	0.000	-0.001	10.213

<r²>	275.384
(<r²>)^1/2	16.595

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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