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	hartrees
Energy at 0K	-1312.612451
Energy at 298.15K	-1312.620125
HF Energy	-1312.612451
Nuclear repulsion energy	449.779361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	3135	1.96
2	A₁	3043	3043	54.29
3	A₁	1441	1441	12.88
4	A₁	920	920	20.51
5	A₁	648	648	3.06
6	A₁	387	387	0.05
7	A₁	276	276	1.55
8	A₂	1198	1198	0.00
9	A₂	1115	1115	0.00
10	A₂	708	708	0.00
11	E	3136	3136	0.07
11	E	3136	3136	0.07
12	E	3049	3049	4.67
12	E	3049	3049	4.67
13	E	1426	1426	4.02
13	E	1426	1426	4.02
14	E	1259	1259	19.73
14	E	1259	1259	19.73
15	E	1203	1203	17.54
15	E	1203	1203	17.54
16	E	784	784	0.32
16	E	784	784	0.32
17	E	714	714	42.99
17	E	714	714	42.99
18	E	653	653	4.62
18	E	653	653	4.61
19	E	270	270	1.77
19	E	270	270	1.77
20	E	174	174	0.01
20	E	174	174	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.591	0.409
C2	1.378	-0.796	0.409
C3	-1.378	-0.796	0.409
S4	1.550	0.895	-0.256
S5	0.000	-1.790	-0.256
S6	-1.550	0.895	-0.256
H7	0.000	1.509	1.499
H8	1.307	-0.755	1.499
H9	-1.307	-0.755	1.499
H10	0.000	2.648	0.141
H11	2.293	-1.324	0.141
H12	-2.293	-1.324	0.141

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7565	2.7565	1.8249	3.4461	1.8249	1.0934	2.8984	2.8984	1.0895	3.7185	3.7185
C2	2.7565		2.7565	1.8249	1.8249	3.4461	2.8984	1.0934	2.8984	3.7185	1.0895	3.7185
C3	2.7565	2.7565		3.4461	1.8249	1.8249	2.8984	2.8984	1.0934	3.7185	3.7185	1.0895
S4	1.8249	1.8249	3.4461		3.1002	3.1002	2.4210	2.4210	3.7370	2.3732	2.3732	4.4552
S5	3.4461	1.8249	1.8249	3.1002		3.1002	3.7370	2.4210	2.4210	4.4552	2.3732	2.3732
S6	1.8249	3.4461	1.8249	3.1002	3.1002		2.4210	3.7370	2.4210	2.3732	4.4552	2.3732
H7	1.0934	2.8984	2.8984	2.4210	3.7370	2.4210		2.6140	2.6140	1.7722	3.8894	3.8894
H8	2.8984	1.0934	2.8984	2.4210	2.4210	3.7370	2.6140		2.6140	3.8894	1.7722	3.8894
H9	2.8984	2.8984	1.0934	3.7370	2.4210	2.4210	2.6140	2.6140		3.8894	3.8894	1.7722
H10	1.0895	3.7185	3.7185	2.3732	4.4552	2.3732	1.7722	3.8894	3.8894		4.5857	4.5857
H11	3.7185	1.0895	3.7185	2.3732	2.3732	4.4552	3.8894	1.7722	3.8894	4.5857		4.5857
H12	3.7185	3.7185	1.0895	4.4552	2.3732	2.3732	3.8894	3.8894	1.7722	4.5857	4.5857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.094	C1	S6	C3	98.094
C2	S5	C3	98.094	S4	C1	S6	116.297
S4	C1	H7	109.553	S4	C1	H10	106.280
S4	C2	S5	116.297	S4	C2	H8	109.553
S4	C2	H11	106.280	S5	C2	H8	109.553
S5	C2	H11	106.280	S5	C3	S6	116.297
S5	C3	H9	109.553	S5	C3	H12	106.280
S6	C1	H7	109.553	S6	C1	H10	106.280
S6	C3	H9	109.553	S6	C3	H12	106.280
H7	C1	H10	108.551	H8	C2	H11	108.551
H9	C3	H12	108.551

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

using model chemistry: TPSSh/6-311G**

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	-0.521
2	C	-0.521
3	C	-0.521
4	S	0.135
5	S	0.135
6	S	0.135
7	H	0.186
8	H	0.186
9	H	0.186
10	H	0.199
11	H	0.199
12	H	0.199

<r²>	277.034
(<r²>)^1/2	16.644

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

using model chemistry: TPSSh/6-311G**

States and conformations

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