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	hartrees
Energy at 0K	-50.889958
Energy at 298.15K	-50.897460
HF Energy	-50.889958
Nuclear repulsion energy	119.224413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3063	6.67
2	A₁	3035	2958	66.11
3	A₁	1445	1409	17.28
4	A₁	918	894	20.18
5	A₁	605	589	4.64
6	A₁	378	368	0.02
7	A₁	261	255	2.21
8	A₂	1204	1174	0.00
9	A₂	1113	1084	0.00
10	A₂	668	651	0.00
11	E	3143	3063	1.05
11	E	3143	3063	1.05
12	E	3038	2961	9.11
12	E	3038	2961	9.08
13	E	1428	1392	3.80
13	E	1428	1392	3.80
14	E	1260	1228	19.52
14	E	1260	1228	19.51
15	E	1192	1162	18.15
15	E	1192	1162	18.14
16	E	797	776	0.27
16	E	797	776	0.27
17	E	680	663	48.75
17	E	680	663	48.76
18	E	611	595	2.03
18	E	611	595	2.03
19	E	262	255	1.73
19	E	262	255	1.73
20	E	162	158	0.00
20	E	162	158	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.654	0.429
C2	1.432	-0.827	0.429
C3	-1.432	-0.827	0.429
S4	1.612	0.931	-0.266
S5	0.000	-1.861	-0.266
S6	-1.612	0.931	-0.266
H7	0.000	1.549	1.519
H8	1.342	-0.775	1.519
H9	-1.342	-0.775	1.519
H10	0.000	2.712	0.160
H11	2.348	-1.356	0.160
H12	-2.348	-1.356	0.160

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8640	2.8640	1.8980	3.5825	1.8980	1.0952	2.9808	2.9808	1.0916	3.8265	3.8265
C2	2.8640		2.8640	1.8980	1.8980	3.5825	2.9808	1.0952	2.9808	3.8265	1.0916	3.8265
C3	2.8640	2.8640		3.5825	1.8980	1.8980	2.9808	2.9808	1.0952	3.8265	3.8265	1.0916
S4	1.8980	1.8980	3.5825		3.2234	3.2234	2.4830	2.4830	3.8491	2.4394	2.4394	4.5923
S5	3.5825	1.8980	1.8980	3.2234		3.2234	3.8491	2.4830	2.4830	4.5923	2.4394	2.4394
S6	1.8980	3.5825	1.8980	3.2234	3.2234		2.4830	3.8491	2.4830	2.4394	4.5923	2.4394
H7	1.0952	2.9808	2.9808	2.4830	3.8491	2.4830		2.6836	2.6836	1.7882	3.9751	3.9751
H8	2.9808	1.0952	2.9808	2.4830	2.4830	3.8491	2.6836		2.6836	3.9751	1.7882	3.9751
H9	2.9808	2.9808	1.0952	3.8491	2.4830	2.4830	2.6836	2.6836		3.9751	3.9751	1.7882
H10	1.0916	3.8265	3.8265	2.4394	4.5923	2.4394	1.7882	3.9751	3.9751		4.6965	4.6965
H11	3.8265	1.0916	3.8265	2.4394	2.4394	4.5923	3.9751	1.7882	3.9751	4.6965		4.6965
H12	3.8265	3.8265	1.0916	4.5923	2.4394	2.4394	3.9751	3.9751	1.7882	4.6965	4.6965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.960	C1	S6	C3	97.960
C2	S5	C3	97.960	S4	C1	S6	116.240
S4	C1	H7	109.143	S4	C1	H10	106.209
S4	C2	S5	116.240	S4	C2	H8	109.143
S4	C2	H11	106.209	S5	C2	H8	109.143
S5	C2	H11	106.209	S5	C3	S6	116.240
S5	C3	H9	109.143	S5	C3	H12	106.209
S6	C1	H7	109.143	S6	C1	H10	106.209
S6	C3	H9	109.143	S6	C3	H12	106.209
H7	C1	H10	109.712	H8	C2	H11	109.712
H9	C3	H12	109.712

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

using model chemistry: B3LYP/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	-0.753
2	C	-0.753
3	C	-0.753
4	S	0.319
5	S	0.319
6	S	0.319
7	H	0.207
8	H	0.207
9	H	0.207
10	H	0.227
11	H	0.227
12	H	0.227

	x	y	z
x	14.720	0.000	0.000
y	0.000	14.722	-0.000
z	0.000	-0.000	8.998

<r²>	170.678
(<r²>)^1/2	13.064

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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