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	hartrees
Energy at 0K	-49.603373
Energy at 298.15K	-49.611409
HF Energy	-49.603373
Nuclear repulsion energy	120.763514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3330	3038	5.76
2	A₁	3229	2946	58.22
3	A₁	1572	1435	13.26
4	A₁	1009	921	22.73
5	A₁	663	605	8.45
6	A₁	421	384	0.23
7	A₁	278	254	4.41
8	A₂	1334	1218	0.00
9	A₂	1226	1119	0.00
10	A₂	803	732	0.00
11	E	3329	3038	0.30
11	E	3329	3038	0.30
12	E	3230	2948	10.14
12	E	3230	2948	10.14
13	E	1554	1418	2.70
13	E	1554	1418	2.70
14	E	1391	1269	25.34
14	E	1391	1269	25.34
15	E	1312	1197	19.92
15	E	1312	1197	19.92
16	E	880	803	0.94
16	E	880	803	0.94
17	E	780	712	32.01
17	E	780	712	32.01
18	E	675	616	0.33
18	E	675	616	0.33
19	E	291	266	1.04
19	E	291	266	1.04
20	E	170	155	0.01
20	E	170	155	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.646	0.411
C2	1.426	-0.823	0.411
C3	-1.426	-0.823	0.411
S4	1.585	0.915	-0.255
S5	0.000	-1.830	-0.255
S6	-1.585	0.915	-0.255
H7	0.000	1.577	1.490
H8	1.366	-0.789	1.490
H9	-1.366	-0.789	1.490
H10	0.000	2.685	0.121
H11	2.325	-1.343	0.121
H12	-2.325	-1.343	0.121

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8516	2.8516	1.8681	3.5393	1.8681	1.0808	2.9930	2.9930	1.0784	3.7980	3.7980
C2	2.8516		2.8516	1.8681	1.8681	3.5393	2.9930	1.0808	2.9930	3.7980	1.0784	3.7980
C3	2.8516	2.8516		3.5393	1.8681	1.8681	2.9930	2.9930	1.0808	3.7980	3.7980	1.0784
S4	1.8681	1.8681	3.5393		3.1690	3.1690	2.4483	2.4483	3.8276	2.4054	2.4054	4.5304
S5	3.5393	1.8681	1.8681	3.1690		3.1690	3.8276	2.4483	2.4483	4.5304	2.4054	2.4054
S6	1.8681	3.5393	1.8681	3.1690	3.1690		2.4483	3.8276	2.4483	2.4054	4.5304	2.4054
H7	1.0808	2.9930	2.9930	2.4483	3.8276	2.4483		2.7317	2.7317	1.7608	3.9755	3.9755
H8	2.9930	1.0808	2.9930	2.4483	2.4483	3.8276	2.7317		2.7317	3.9755	1.7608	3.9755
H9	2.9930	2.9930	1.0808	3.8276	2.4483	2.4483	2.7317	2.7317		3.9755	3.9755	1.7608
H10	1.0784	3.7980	3.7980	2.4054	4.5304	2.4054	1.7608	3.9755	3.9755		4.6507	4.6507
H11	3.7980	1.0784	3.7980	2.4054	2.4054	4.5304	3.9755	1.7608	3.9755	4.6507		4.6507
H12	3.7980	3.7980	1.0784	4.5304	2.4054	2.4054	3.9755	3.9755	1.7608	4.6507	4.6507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	99.500	C1	S6	C3	99.500
C2	S5	C3	99.500	S4	C1	S6	116.032
S4	C1	H7	109.321	S4	C1	H10	106.336
S4	C2	S5	116.032	S4	C2	H8	109.321
S4	C2	H11	106.336	S5	C2	H8	109.321
S5	C2	H11	106.336	S5	C3	S6	116.032
S5	C3	H9	109.321	S5	C3	H12	106.336
S6	C1	H7	109.321	S6	C1	H10	106.336
S6	C3	H9	109.321	S6	C3	H12	106.336
H7	C1	H10	109.269	H8	C2	H11	109.269
H9	C3	H12	109.269

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

using model chemistry: HF/CEP-121G

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	-0.739
2	C	-0.739
3	C	-0.739
4	S	0.301
5	S	0.301
6	S	0.301
7	H	0.207
8	H	0.207
9	H	0.207
10	H	0.232
11	H	0.232
12	H	0.232

<r²>	168.170
(<r²>)^1/2	12.968

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

using model chemistry: HF/CEP-121G

States and conformations

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