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	hartrees
Energy at 0K	-1312.567490
Energy at 298.15K	-1312.575121
HF Energy	-1312.567490
Nuclear repulsion energy	448.455860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	3046	1.82
2	A₁	3034	2950	48.70
3	A₁	1418	1379	10.17
4	A₁	904	879	10.82
5	A₁	645	627	5.05
6	A₁	387	376	0.04
7	A₁	276	268	2.12
8	A₂	1157	1125	0.00
9	A₂	1085	1055	0.00
10	A₂	710	691	0.00
11	E	3134	3048	0.02
11	E	3134	3048	0.02
12	E	3040	2957	7.14
12	E	3040	2957	7.14
13	E	1403	1364	1.98
13	E	1403	1364	1.98
14	E	1223	1189	17.91
14	E	1223	1189	17.90
15	E	1170	1138	15.96
15	E	1170	1138	15.96
16	E	774	753	0.17
16	E	774	753	0.16
17	E	716	696	38.82
17	E	716	696	38.82
18	E	652	634	3.83
18	E	652	634	3.83
19	E	270	263	1.86
19	E	270	263	1.86
20	E	172	167	0.00
20	E	172	167	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.597	0.410
C2	1.383	-0.799	0.410
C3	-1.383	-0.799	0.410
S4	1.553	0.897	-0.256
S5	0.000	-1.793	-0.256
S6	-1.553	0.897	-0.256
H7	0.000	1.518	1.510
H8	1.314	-0.759	1.510
H9	-1.314	-0.759	1.510
H10	0.000	2.661	0.133
H11	2.304	-1.330	0.133
H12	-2.304	-1.330	0.133

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7664	2.7664	1.8295	3.4554	1.8295	1.1028	2.9136	2.9136	1.0988	3.7357	3.7357
C2	2.7664		2.7664	1.8295	1.8295	3.4554	2.9136	1.1028	2.9136	3.7357	1.0988	3.7357
C3	2.7664	2.7664		3.4554	1.8295	1.8295	2.9136	2.9136	1.1028	3.7357	3.7357	1.0988
S4	1.8295	1.8295	3.4554		3.1063	3.1063	2.4327	2.4327	3.7529	2.3823	2.3823	4.4710
S5	3.4554	1.8295	1.8295	3.1063		3.1063	3.7529	2.4327	2.4327	4.4710	2.3823	2.3823
S6	1.8295	3.4554	1.8295	3.1063	3.1063		2.4327	3.7529	2.4327	2.3823	4.4710	2.3823
H7	1.1028	2.9136	2.9136	2.4327	3.7529	2.4327		2.6290	2.6290	1.7891	3.9136	3.9136
H8	2.9136	1.1028	2.9136	2.4327	2.4327	3.7529	2.6290		2.6290	3.9136	1.7891	3.9136
H9	2.9136	2.9136	1.1028	3.7529	2.4327	2.4327	2.6290	2.6290		3.9136	3.9136	1.7891
H10	1.0988	3.7357	3.7357	2.3823	4.4710	2.3823	1.7891	3.9136	3.9136		4.6083	4.6083
H11	3.7357	1.0988	3.7357	2.3823	2.3823	4.4710	3.9136	1.7891	3.9136	4.6083		4.6083
H12	3.7357	3.7357	1.0988	4.4710	2.3823	2.3823	3.9136	3.9136	1.7891	4.6083	4.6083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.238	C1	S6	C3	98.238
C2	S5	C3	98.238	S4	C1	S6	116.199
S4	C1	H7	109.618	S4	C1	H10	106.193
S4	C2	S5	116.199	S4	C2	H8	109.618
S4	C2	H11	106.193	S5	C2	H8	109.618
S5	C2	H11	106.193	S5	C3	S6	116.199
S5	C3	H9	109.618	S5	C3	H12	106.193
S6	C1	H7	109.618	S6	C1	H10	106.193
S6	C3	H9	109.618	S6	C3	H12	106.193
H7	C1	H10	108.704	H8	C2	H11	108.703
H9	C3	H12	108.703

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

using model chemistry: TPSSh/cc-pVDZ

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	-0.202
2	C	-0.202
3	C	-0.202
4	S	0.004
5	S	0.004
6	S	0.004
7	H	0.093
8	H	0.093
9	H	0.093
10	H	0.105
11	H	0.105
12	H	0.105

<r²>	277.609
(<r²>)^1/2	16.662

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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