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	hartrees
Energy at 0K	-1305.695091
Energy at 298.15K	-1305.702980
HF Energy	-1305.695091
Nuclear repulsion energy	451.862541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3022	0.38
2	A₁	3064	2941	31.41
3	A₁	1496	1436	31.80
4	A₁	953	915	23.04
5	A₁	662	636	4.63
6	A₁	411	395	0.02
7	A₁	301	289	2.51
8	A₂	1250	1200	0.00
9	A₂	1168	1121	0.00
10	A₂	741	712	0.00
11	E	3150	3023	0.65
11	E	3150	3023	0.65
12	E	3070	2947	2.50
12	E	3070	2947	2.50
13	E	1479	1420	14.85
13	E	1479	1420	14.85
14	E	1297	1245	4.10
14	E	1297	1245	4.10
15	E	1253	1202	20.46
15	E	1253	1202	20.46
16	E	824	790	0.18
16	E	824	790	0.18
17	E	739	710	30.97
17	E	739	710	30.96
18	E	670	643	4.25
18	E	670	643	4.24
19	E	286	275	1.74
19	E	286	275	1.74
20	E	184	177	0.02
20	E	184	177	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.579	0.413
C2	1.368	-0.790	0.413
C3	-1.368	-0.790	0.413
S4	1.540	0.889	-0.260
S5	0.000	-1.779	-0.260
S6	-1.540	0.889	-0.260
H7	0.000	1.484	1.507
H8	1.285	-0.742	1.507
H9	-1.285	-0.742	1.507
H10	0.000	2.646	0.167
H11	2.292	-1.323	0.167
H12	-2.292	-1.323	0.167

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7355	2.7355	1.8171	3.4247	1.8171	1.0976	2.8697	2.8697	1.0948	3.7063	3.7063
C2	2.7355		2.7355	1.8171	1.8171	3.4247	2.8697	1.0976	2.8697	3.7063	1.0948	3.7063
C3	2.7355	2.7355		3.4247	1.8171	1.8171	2.8697	2.8697	1.0976	3.7063	3.7063	1.0948
S4	1.8171	1.8171	3.4247		3.0805	3.0805	2.4180	2.4180	3.7099	2.3752	2.3752	4.4453
S5	3.4247	1.8171	1.8171	3.0805		3.0805	3.7099	2.4180	2.4180	4.4453	2.3752	2.3752
S6	1.8171	3.4247	1.8171	3.0805	3.0805		2.4180	3.7099	2.4180	2.3752	4.4453	2.3752
H7	1.0976	2.8697	2.8697	2.4180	3.7099	2.4180		2.5700	2.5700	1.7735	3.8632	3.8632
H8	2.8697	1.0976	2.8697	2.4180	2.4180	3.7099	2.5700		2.5700	3.8632	1.7735	3.8632
H9	2.8697	2.8697	1.0976	3.7099	2.4180	2.4180	2.5700	2.5700		3.8632	3.8632	1.7735
H10	1.0948	3.7063	3.7063	2.3752	4.4453	2.3752	1.7735	3.8632	3.8632		4.5833	4.5833
H11	3.7063	1.0948	3.7063	2.3752	2.3752	4.4453	3.8632	1.7735	3.8632	4.5833		4.5833
H12	3.7063	3.7063	1.0948	4.4453	2.3752	2.3752	3.8632	3.8632	1.7735	4.5833	4.5833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.655	C1	S6	C3	97.655
C2	S5	C3	97.655	S4	C1	S6	115.918
S4	C1	H7	109.631	S4	C1	H10	106.668
S4	C2	S5	115.918	S4	C2	H8	109.631
S4	C2	H11	106.668	S5	C2	H8	109.631
S5	C2	H11	106.668	S5	C3	S6	115.918
S5	C3	H9	109.631	S5	C3	H12	106.668
S6	C1	H7	109.631	S6	C1	H10	106.668
S6	C3	H9	109.631	S6	C3	H12	106.668
H7	C1	H10	107.981	H8	C2	H11	107.981
H9	C3	H12	107.981

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

using model chemistry: PBE1PBE/3-21G*

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	-0.796
2	C	-0.796
3	C	-0.796
4	S	0.243
5	S	0.243
6	S	0.243
7	H	0.264
8	H	0.264
9	H	0.264
10	H	0.289
11	H	0.289
12	H	0.289

<r²>	274.142
(<r²>)^1/2	16.557

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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