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	hartrees
Energy at 0K	-1298.002747
Energy at 298.15K	-1298.010653
HF Energy	-1298.002747
Nuclear repulsion energy	450.853481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3465	3060	3.13
2	A₁	3323	2934	19.97
3	A₁	1641	1449	6.40
4	A₁	1011	893	10.72
5	A₁	756	668	5.11
6	A₁	441	390	0.92
7	A₁	317	280	1.83
8	A₂	1348	1190	0.00
9	A₂	1270	1122	0.00
10	A₂	894	790	0.00
11	E	3464	3059	0.44
11	E	3464	3059	0.44
12	E	3328	2938	2.54
12	E	3328	2938	2.55
13	E	1636	1445	0.01
13	E	1636	1445	0.01
14	E	1416	1250	19.47
14	E	1416	1250	19.48
15	E	1335	1179	9.50
15	E	1335	1179	9.51
16	E	915	808	8.31
16	E	915	808	8.31
17	E	874	772	12.83
17	E	874	772	12.82
18	E	771	681	0.10
18	E	771	681	0.10
19	E	308	272	0.32
19	E	308	272	0.32
20	E	198	175	0.04
20	E	198	175	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.563	0.414
C2	1.354	-0.782	0.414
C3	-1.354	-0.782	0.414
S4	1.552	0.896	-0.263
S5	0.000	-1.792	-0.263
S6	-1.552	0.896	-0.263
H7	0.000	1.443	1.511
H8	1.249	-0.721	1.511
H9	-1.249	-0.721	1.511
H10	0.000	2.643	0.207
H11	2.289	-1.321	0.207
H12	-2.289	-1.321	0.207

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7078	2.7078	1.8198	3.4230	1.8198	1.1037	2.8256	2.8256	1.0991	3.6882	3.6882
C2	2.7078		2.7078	1.8198	1.8198	3.4230	2.8256	1.1037	2.8256	3.6882	1.0991	3.6882
C3	2.7078	2.7078		3.4230	1.8198	1.8198	2.8256	2.8256	1.1037	3.6882	3.6882	1.0991
S4	1.8198	1.8198	3.4230		3.1041	3.1041	2.4194	2.4194	3.6891	2.3833	2.3833	4.4597
S5	3.4230	1.8198	1.8198	3.1041		3.1041	3.6891	2.4194	2.4194	4.4597	2.3833	2.3833
S6	1.8198	3.4230	1.8198	3.1041	3.1041		2.4194	3.6891	2.4194	2.3833	4.4597	2.3833
H7	1.1037	2.8256	2.8256	2.4194	3.6891	2.4194		2.4987	2.4987	1.7723	3.8182	3.8182
H8	2.8256	1.1037	2.8256	2.4194	2.4194	3.6891	2.4987		2.4987	3.8182	1.7723	3.8182
H9	2.8256	2.8256	1.1037	3.6891	2.4194	2.4194	2.4987	2.4987		3.8182	3.8182	1.7723
H10	1.0991	3.6882	3.6882	2.3833	4.4597	2.3833	1.7723	3.8182	3.8182		4.5774	4.5774
H11	3.6882	1.0991	3.6882	2.3833	2.3833	4.4597	3.8182	1.7723	3.8182	4.5774		4.5774
H12	3.6882	3.6882	1.0991	4.4597	2.3833	2.3833	3.8182	3.8182	1.7723	4.5774	4.5774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	96.141	C1	S6	C3	96.141
C2	S5	C3	96.141	S4	C1	S6	117.045
S4	C1	H7	109.234	S4	C1	H10	106.861
S4	C2	S5	117.045	S4	C2	H8	109.234
S4	C2	H11	106.861	S5	C2	H8	109.234
S5	C2	H11	106.861	S5	C3	S6	117.045
S5	C3	H9	109.234	S5	C3	H12	106.861
S6	C1	H7	109.234	S6	C1	H10	106.861
S6	C3	H9	109.234	S6	C3	H12	106.861
H7	C1	H10	107.139	H8	C2	H11	107.139
H9	C3	H12	107.139

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

using model chemistry: B1B95/STO-3G

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	-0.311
2	C	-0.311
3	C	-0.311
4	S	0.145
5	S	0.145
6	S	0.145
7	H	0.077
8	H	0.077
9	H	0.077
10	H	0.089
11	H	0.089
12	H	0.089

<r²>	271.208
(<r²>)^1/2	16.468

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

using model chemistry: B1B95/STO-3G

States and conformations

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