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	hartrees
Energy at 0K	-1305.244857
Energy at 298.15K	-1305.252342
HF Energy	-1305.091034
Nuclear repulsion energy	436.263939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3218	0.50
2	A₁	3129	3129	27.31
3	A₁	1509	1509	19.19
4	A₁	923	923	18.71
5	A₁	597	597	6.24
6	A₁	379	379	0.09
7	A₁	267	267	2.47
8	A₂	1227	1227	0.00
9	A₂	1145	1145	0.00
10	A₂	666	666	0.00
11	E	3219	3219	0.77
11	E	3219	3219	0.77
12	E	3134	3134	1.62
12	E	3134	3134	1.62
13	E	1491	1491	5.40
13	E	1491	1491	5.40
14	E	1280	1280	12.86
14	E	1280	1280	12.86
15	E	1219	1219	22.44
15	E	1219	1219	22.44
16	E	812	812	0.14
16	E	812	812	0.14
17	E	673	673	42.40
17	E	673	673	42.41
18	E	604	604	1.54
18	E	604	604	1.54
19	E	263	263	1.44
19	E	263	263	1.44
20	E	163	163	0.01
20	E	163	163	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.641	0.443
C2	1.421	-0.821	0.443
C3	-1.421	-0.821	0.443
S4	1.599	0.923	-0.273
S5	0.000	-1.846	-0.273
S6	-1.599	0.923	-0.273
H7	0.000	1.510	1.525
H8	1.308	-0.755	1.525
H9	-1.308	-0.755	1.525
H10	0.000	2.699	0.191
H11	2.337	-1.349	0.191
H12	-2.337	-1.349	0.191

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8425	2.8425	1.8934	3.5600	1.8934	1.0894	2.9364	2.9364	1.0871	3.8037	3.8037
C2	2.8425		2.8425	1.8934	1.8934	3.5600	2.9364	1.0894	2.9364	3.8037	1.0871	3.8037
C3	2.8425	2.8425		3.5600	1.8934	1.8934	2.9364	2.9364	1.0894	3.8037	3.8037	1.0871
S4	1.8934	1.8934	3.5600		3.1974	3.1974	2.4767	2.4767	3.8076	2.4340	2.4340	4.5683
S5	3.5600	1.8934	1.8934	3.1974		3.1974	3.8076	2.4767	2.4767	4.5683	2.4340	2.4340
S6	1.8934	3.5600	1.8934	3.1974	3.1974		2.4767	3.8076	2.4767	2.4340	4.5683	2.4340
H7	1.0894	2.9364	2.9364	2.4767	3.8076	2.4767		2.6158	2.6158	1.7862	3.9264	3.9264
H8	2.9364	1.0894	2.9364	2.4767	2.4767	3.8076	2.6158		2.6158	3.9264	1.7862	3.9264
H9	2.9364	2.9364	1.0894	3.8076	2.4767	2.4767	2.6158	2.6158		3.9264	3.9264	1.7862
H10	1.0871	3.8037	3.8037	2.4340	4.5683	2.4340	1.7862	3.9264	3.9264		4.6741	4.6741
H11	3.8037	1.0871	3.8037	2.4340	2.4340	4.5683	3.9264	1.7862	3.9264	4.6741		4.6741
H12	3.8037	3.8037	1.0871	4.5683	2.4340	2.4340	3.9264	3.9264	1.7862	4.6741	4.6741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.290	C1	S6	C3	97.290
C2	S5	C3	97.290	S4	C1	S6	115.204
S4	C1	H7	109.277	S4	C1	H10	106.332
S4	C2	S5	115.204	S4	C2	H8	109.277
S4	C2	H11	106.332	S5	C2	H8	109.277
S5	C2	H11	106.332	S5	C3	S6	115.204
S5	C3	H9	109.277	S5	C3	H12	106.332
S6	C1	H7	109.277	S6	C1	H10	106.332
S6	C3	H9	109.277	S6	C3	H12	106.332
H7	C1	H10	110.305	H8	C2	H11	110.305
H9	C3	H12	110.305

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

using model chemistry: B2PLYP/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	-0.842
2	C	-0.842
3	C	-0.842
4	S	0.319
5	S	0.319
6	S	0.319
7	H	0.250
8	H	0.250
9	H	0.250
10	H	0.273
11	H	0.273
12	H	0.273

<r²>	292.558
(<r²>)^1/2	17.104

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

using model chemistry: B2PLYP/3-21G

States and conformations

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