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	hartrees
Energy at 0K	-1312.597505
Energy at 298.15K	-1312.605242
HF Energy	-1312.597505
Nuclear repulsion energy	447.663854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3022	1.62
2	A₁	3052	2940	43.03
3	A₁	1441	1388	11.27
4	A₁	923	889	15.18
5	A₁	641	617	4.06
6	A₁	395	381	0.02
7	A₁	290	279	1.97
8	A₂	1202	1158	0.00
9	A₂	1116	1075	0.00
10	A₂	709	683	0.00
11	E	3138	3023	0.06
11	E	3138	3023	0.06
12	E	3057	2945	5.23
12	E	3057	2945	5.24
13	E	1427	1375	3.77
13	E	1427	1375	3.77
14	E	1259	1213	16.52
14	E	1259	1213	16.52
15	E	1198	1154	13.57
15	E	1198	1154	13.57
16	E	799	770	0.08
16	E	799	770	0.08
17	E	710	684	36.31
17	E	710	684	36.31
18	E	648	624	2.83
18	E	648	624	2.83
19	E	278	268	1.57
19	E	278	268	1.57
20	E	180	173	0.00
20	E	180	173	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.603	0.406
C2	1.388	-0.801	0.406
C3	-1.388	-0.801	0.406
S4	1.559	0.900	-0.254
S5	0.000	-1.800	-0.254
S6	-1.559	0.900	-0.254
H7	0.000	1.533	1.494
H8	1.327	-0.766	1.494
H9	-1.327	-0.766	1.494
H10	0.000	2.655	0.130
H11	2.300	-1.328	0.130
H12	-2.300	-1.328	0.130

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7764	2.7764	1.8328	3.4665	1.8328	1.0908	2.9257	2.9257	1.0878	3.7353	3.7353
C2	2.7764		2.7764	1.8328	1.8328	3.4665	2.9257	1.0908	2.9257	3.7353	1.0878	3.7353
C3	2.7764	2.7764		3.4665	1.8328	1.8328	2.9257	2.9257	1.0908	3.7353	3.7353	1.0878
S4	1.8328	1.8328	3.4665		3.1182	3.1182	2.4259	2.4259	3.7633	2.3788	2.3788	4.4721
S5	3.4665	1.8328	1.8328	3.1182		3.1182	3.7633	2.4259	2.4259	4.4721	2.3788	2.3788
S6	1.8328	3.4665	1.8328	3.1182	3.1182		2.4259	3.7633	2.4259	2.3788	4.4721	2.3788
H7	1.0908	2.9257	2.9257	2.4259	3.7633	2.4259		2.6544	2.6544	1.7667	3.9153	3.9153
H8	2.9257	1.0908	2.9257	2.4259	2.4259	3.7633	2.6544		2.6544	3.9153	1.7667	3.9153
H9	2.9257	2.9257	1.0908	3.7633	2.4259	2.4259	2.6544	2.6544		3.9153	3.9153	1.7667
H10	1.0878	3.7353	3.7353	2.3788	4.4721	2.3788	1.7667	3.9153	3.9153		4.5991	4.5991
H11	3.7353	1.0878	3.7353	2.3788	2.3788	4.4721	3.9153	1.7667	3.9153	4.5991		4.5991
H12	3.7353	3.7353	1.0878	4.4721	2.3788	2.3788	3.9153	3.9153	1.7667	4.5991	4.5991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.475	C1	S6	C3	98.475
C2	S5	C3	98.475	S4	C1	S6	116.568
S4	C1	H7	109.518	S4	C1	H10	106.253
S4	C2	S5	116.568	S4	C2	H8	109.518
S4	C2	H11	106.253	S5	C2	H8	109.518
S5	C2	H11	106.253	S5	C3	S6	116.568
S5	C3	H9	109.518	S5	C3	H12	106.253
S6	C1	H7	109.518	S6	C1	H10	106.253
S6	C3	H9	109.518	S6	C3	H12	106.253
H7	C1	H10	108.374	H8	C2	H11	108.374
H9	C3	H12	108.374

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

using model chemistry: B3LYPultrafine/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	-0.393
2	C	-0.393
3	C	-0.393
4	S	0.051
5	S	0.051
6	S	0.051
7	H	0.162
8	H	0.162
9	H	0.162
10	H	0.179
11	H	0.179
12	H	0.179

	x	y	z
x	14.292	0.000	0.000
y	0.000	14.293	-0.000
z	0.000	-0.000	9.270

<r²>	279.550
(<r²>)^1/2	16.720

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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