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	hartrees
Energy at 0K	-1311.863151
Energy at 298.15K	-1311.871010
HF Energy	-1311.607842
Nuclear repulsion energy	450.002664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3017	1.74
2	A₁	3092	2935	39.70
3	A₁	1487	1412	13.25
4	A₁	948	900	16.25
5	A₁	666	632	4.79
6	A₁	407	386	0.02
7	A₁	294	279	2.09
8	A₂	1246	1183	0.00
9	A₂	1154	1095	0.00
10	A₂	758	719	0.00
11	E	3180	3018	0.03
11	E	3180	3018	0.03
12	E	3098	2940	3.86
12	E	3098	2940	3.85
13	E	1471	1397	4.78
13	E	1471	1397	4.78
14	E	1304	1237	21.88
14	E	1304	1237	21.87
15	E	1240	1177	20.40
15	E	1240	1177	20.40
16	E	822	780	0.02
16	E	822	780	0.02
17	E	749	711	31.07
17	E	749	711	31.07
18	E	674	640	1.99
18	E	674	640	1.99
19	E	286	271	1.47
19	E	286	271	1.47
20	E	182	173	0.00
20	E	182	173	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.592	0.404
C2	1.379	-0.796	0.404
C3	-1.379	-0.796	0.404
S4	1.550	0.895	-0.254
S5	0.000	-1.789	-0.254
S6	-1.550	0.895	-0.254
H7	0.000	1.521	1.496
H8	1.317	-0.760	1.496
H9	-1.317	-0.760	1.496
H10	0.000	2.650	0.136
H11	2.295	-1.325	0.136
H12	-2.295	-1.325	0.136

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7580	2.7580	1.8223	3.4451	1.8223	1.0940	2.9090	2.9090	1.0910	3.7213	3.7213
C2	2.7580		2.7580	1.8223	1.8223	3.4451	2.9090	1.0940	2.9090	3.7213	1.0910	3.7213
C3	2.7580	2.7580		3.4451	1.8223	1.8223	2.9090	2.9090	1.0940	3.7213	3.7213	1.0910
S4	1.8223	1.8223	3.4451		3.0993	3.0993	2.4196	2.4196	3.7443	2.3735	2.3735	4.4562
S5	3.4451	1.8223	1.8223	3.0993		3.0993	3.7443	2.4196	2.4196	4.4562	2.3735	2.3735
S6	1.8223	3.4451	1.8223	3.0993	3.0993		2.4196	3.7443	2.4196	2.3735	4.4562	2.3735
H7	1.0940	2.9090	2.9090	2.4196	3.7443	2.4196		2.6344	2.6344	1.7674	3.9006	3.9006
H8	2.9090	1.0940	2.9090	2.4196	2.4196	3.7443	2.6344		2.6344	3.9006	1.7674	3.9006
H9	2.9090	2.9090	1.0940	3.7443	2.4196	2.4196	2.6344	2.6344		3.9006	3.9006	1.7674
H10	1.0910	3.7213	3.7213	2.3735	4.4562	2.3735	1.7674	3.9006	3.9006		4.5895	4.5895
H11	3.7213	1.0910	3.7213	2.3735	2.3735	4.4562	3.9006	1.7674	3.9006	4.5895		4.5895
H12	3.7213	3.7213	1.0910	4.4562	2.3735	2.3735	3.9006	3.9006	1.7674	4.5895	4.5895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.351	C1	S6	C3	98.351
C2	S5	C3	98.351	S4	C1	S6	116.503
S4	C1	H7	109.590	S4	C1	H10	106.396
S4	C2	S5	116.503	S4	C2	H8	109.590
S4	C2	H11	106.396	S5	C2	H8	109.590
S5	C2	H11	106.396	S5	C3	S6	116.503
S5	C3	H9	109.590	S5	C3	H12	106.396
S6	C1	H7	109.590	S6	C1	H10	106.396
S6	C3	H9	109.590	S6	C3	H12	106.396
H7	C1	H10	107.975	H8	C2	H11	107.975
H9	C3	H12	107.975

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

using model chemistry: B2PLYP/6-31G*

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	-0.578
2	C	-0.578
3	C	-0.578
4	S	0.157
5	S	0.157
6	S	0.157
7	H	0.200
8	H	0.200
9	H	0.200
10	H	0.221
11	H	0.221
12	H	0.221

<r²>	276.734
(<r²>)^1/2	16.635

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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