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	hartrees
Energy at 0K	-1312.300471
Energy at 298.15K	-1312.308257
HF Energy	-1312.300471
Nuclear repulsion energy	450.409776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3023	1.17
2	A₁	3069	2936	39.88
3	A₁	1463	1399	16.13
4	A₁	935	894	17.88
5	A₁	664	635	4.83
6	A₁	402	385	0.02
7	A₁	287	275	2.44
8	A₂	1222	1169	0.00
9	A₂	1135	1086	0.00
10	A₂	747	714	0.00
11	E	3161	3025	0.01
11	E	3161	3025	0.01
12	E	3075	2942	4.26
12	E	3075	2942	4.26
13	E	1446	1384	7.02
13	E	1446	1384	7.02
14	E	1280	1225	17.55
14	E	1280	1225	17.54
15	E	1223	1170	21.36
15	E	1223	1170	21.36
16	E	807	772	0.05
16	E	807	772	0.05
17	E	743	711	33.79
17	E	743	711	33.79
18	E	671	642	2.73
18	E	671	642	2.73
19	E	282	270	1.76
19	E	282	270	1.76
20	E	178	170	0.00
20	E	178	170	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.592	0.402
C2	1.379	-0.796	0.402
C3	-1.379	-0.796	0.402
S4	1.548	0.894	-0.252
S5	0.000	-1.787	-0.252
S6	-1.548	0.894	-0.252
H7	0.000	1.532	1.496
H8	1.327	-0.766	1.496
H9	-1.327	-0.766	1.496
H10	0.000	2.650	0.125
H11	2.295	-1.325	0.125
H12	-2.295	-1.325	0.125

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7581	2.7581	1.8195	3.4420	1.8195	1.0964	2.9192	2.9192	1.0930	3.7220	3.7220
C2	2.7581		2.7581	1.8195	1.8195	3.4420	2.9192	1.0964	2.9192	3.7220	1.0930	3.7220
C3	2.7581	2.7581		3.4420	1.8195	1.8195	2.9192	2.9192	1.0964	3.7220	3.7220	1.0930
S4	1.8195	1.8195	3.4420		3.0952	3.0952	2.4205	2.4205	3.7514	2.3710	2.3710	4.4528
S5	3.4420	1.8195	1.8195	3.0952		3.0952	3.7514	2.4205	2.4205	4.4528	2.3710	2.3710
S6	1.8195	3.4420	1.8195	3.0952	3.0952		2.4205	3.7514	2.4205	2.3710	4.4528	2.3710
H7	1.0964	2.9192	2.9192	2.4205	3.7514	2.4205		2.6537	2.6537	1.7692	3.9128	3.9128
H8	2.9192	1.0964	2.9192	2.4205	2.4205	3.7514	2.6537		2.6537	3.9128	1.7692	3.9128
H9	2.9192	2.9192	1.0964	3.7514	2.4205	2.4205	2.6537	2.6537		3.9128	3.9128	1.7692
H10	1.0930	3.7220	3.7220	2.3710	4.4528	2.3710	1.7692	3.9128	3.9128		4.5896	4.5896
H11	3.7220	1.0930	3.7220	2.3710	2.3710	4.4528	3.9128	1.7692	3.9128	4.5896		4.5896
H12	3.7220	3.7220	1.0930	4.4528	2.3710	2.3710	3.9128	3.9128	1.7692	4.5896	4.5896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.567	C1	S6	C3	98.567
C2	S5	C3	98.567	S4	C1	S6	116.550
S4	C1	H7	109.722	S4	C1	H10	106.300
S4	C2	S5	116.550	S4	C2	H8	109.722
S4	C2	H11	106.300	S5	C2	H8	109.722
S5	C2	H11	106.300	S5	C3	S6	116.550
S5	C3	H9	109.722	S5	C3	H12	106.300
S6	C1	H7	109.722	S6	C1	H10	106.300
S6	C3	H9	109.722	S6	C3	H12	106.300
H7	C1	H10	107.820	H8	C2	H11	107.820
H9	C3	H12	107.820

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

using model chemistry: B3PW91/6-31G*

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	-0.635
2	C	-0.635
3	C	-0.635
4	S	0.170
5	S	0.170
6	S	0.170
7	H	0.221
8	H	0.221
9	H	0.221
10	H	0.244
11	H	0.244
12	H	0.244

<r²>	275.912
(<r²>)^1/2	16.611

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

using model chemistry: B3PW91/6-31G*

States and conformations

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