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	hartrees
Energy at 0K	-1312.630531
Energy at 298.15K	-1312.638251
HF Energy	-1312.630531
Nuclear repulsion energy	450.948084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3122	3005	1.55
2	A₁	3039	2925	38.14
3	A₁	1438	1384	10.14
4	A₁	918	884	11.36
5	A₁	646	622	2.93
6	A₁	396	381	0.02
7	A₁	286	275	2.17
8	A₂	1191	1147	0.00
9	A₂	1110	1068	0.00
10	A₂	720	693	0.00
11	E	3124	3007	0.00
11	E	3124	3007	0.00
12	E	3044	2930	5.15
12	E	3044	2930	5.14
13	E	1425	1372	3.06
13	E	1425	1372	3.06
14	E	1247	1200	12.52
14	E	1247	1200	12.52
15	E	1192	1148	13.27
15	E	1192	1148	13.27
16	E	793	764	0.02
16	E	793	764	0.02
17	E	717	691	28.63
17	E	717	691	28.63
18	E	652	628	2.98
18	E	652	628	2.98
19	E	279	268	1.65
19	E	279	268	1.65
20	E	176	170	0.00
20	E	176	170	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.595	0.398
C2	1.381	-0.798	0.398
C3	-1.381	-0.798	0.398
S4	1.544	0.892	-0.249
S5	0.000	-1.783	-0.249
S6	-1.544	0.892	-0.249
H7	0.000	1.547	1.488
H8	1.340	-0.774	1.488
H9	-1.340	-0.774	1.488
H10	0.000	2.643	0.106
H11	2.289	-1.321	0.106
H12	-2.289	-1.321	0.106

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7628	2.7628	1.8161	3.4397	1.8161	1.0907	2.9314	2.9314	1.0877	3.7188	3.7188
C2	2.7628		2.7628	1.8161	1.8161	3.4397	2.9314	1.0907	2.9314	3.7188	1.0877	3.7188
C3	2.7628	2.7628		3.4397	1.8161	1.8161	2.9314	2.9314	1.0907	3.7188	3.7188	1.0877
S4	1.8161	1.8161	3.4397		3.0888	3.0888	2.4144	2.4144	3.7558	2.3616	2.3616	4.4403
S5	3.4397	1.8161	1.8161	3.0888		3.0888	3.7558	2.4144	2.4144	4.4403	2.3616	2.3616
S6	1.8161	3.4397	1.8161	3.0888	3.0888		2.4144	3.7558	2.4144	2.3616	4.4403	2.3616
H7	1.0907	2.9314	2.9314	2.4144	3.7558	2.4144		2.6796	2.6796	1.7636	3.9213	3.9213
H8	2.9314	1.0907	2.9314	2.4144	2.4144	3.7558	2.6796		2.6796	3.9213	1.7636	3.9213
H9	2.9314	2.9314	1.0907	3.7558	2.4144	2.4144	2.6796	2.6796		3.9213	3.9213	1.7636
H10	1.0877	3.7188	3.7188	2.3616	4.4403	2.3616	1.7636	3.9213	3.9213		4.5775	4.5775
H11	3.7188	1.0877	3.7188	2.3616	2.3616	4.4403	3.9213	1.7636	3.9213	4.5775		4.5775
H12	3.7188	3.7188	1.0877	4.4403	2.3616	2.3616	3.9213	3.9213	1.7636	4.5775	4.5775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	99.042	C1	S6	C3	99.042
C2	S5	C3	99.042	S4	C1	S6	116.512
S4	C1	H7	109.796	S4	C1	H10	106.107
S4	C2	S5	116.512	S4	C2	H8	109.796
S4	C2	H11	106.107	S5	C2	H8	109.796
S5	C2	H11	106.107	S5	C3	S6	116.512
S5	C3	H9	109.796	S5	C3	H12	106.107
S6	C1	H7	109.796	S6	C1	H10	106.107
S6	C3	H9	109.796	S6	C3	H12	106.107
H7	C1	H10	108.107	H8	C2	H11	108.107
H9	C3	H12	108.107

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.185
2	C	-0.185
3	C	-0.185
4	S	-0.072
5	S	-0.072
6	S	-0.072
7	H	0.119
8	H	0.119
9	H	0.119
10	H	0.138
11	H	0.138
12	H	0.138

	x	y	z
x	14.814	0.000	0.000
y	0.000	14.814	-0.000
z	0.000	-0.000	9.938

<r²>	275.840
(<r²>)^1/2	16.608

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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