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	hartrees
Energy at 0K	-1312.530454
Energy at 298.15K	-1312.538227
HF Energy	-1312.530454
Nuclear repulsion energy	453.317469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	3035	0.69
2	A₁	3072	2939	39.59
3	A₁	1431	1369	18.03
4	A₁	925	885	13.74
5	A₁	671	642	3.88
6	A₁	396	378	0.07
7	A₁	280	267	1.38
8	A₂	1208	1155	0.00
9	A₂	1121	1073	0.00
10	A₂	763	729	0.00
11	E	3175	3038	0.05
11	E	3175	3038	0.04
12	E	3082	2948	4.05
12	E	3082	2948	4.06
13	E	1416	1354	7.21
13	E	1416	1354	7.23
14	E	1265	1210	14.80
14	E	1265	1210	14.83
15	E	1206	1154	18.71
15	E	1206	1154	18.72
16	E	795	760	1.38
16	E	795	760	1.36
17	E	754	721	32.36
17	E	754	721	32.37
18	E	678	648	2.25
18	E	677	648	2.19
19	E	274	262	1.61
19	E	273	262	1.60
20	E	174	167	0.01
20	E	174	167	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.577	0.405
C2	1.365	-0.788	0.405
C3	-1.365	-0.788	0.405
S4	1.537	0.888	-0.255
S5	0.000	-1.775	-0.255
S6	-1.537	0.888	-0.255
H7	0.000	1.495	1.496
H8	1.295	-0.748	1.496
H9	-1.295	-0.748	1.496
H10	0.000	2.636	0.150
H11	2.283	-1.318	0.150
H12	-2.283	-1.318	0.150

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7307	2.7307	1.8090	3.4158	1.8090	1.0940	2.8756	2.8756	1.0898	3.6953	3.6953
C2	2.7307		2.7307	1.8090	1.8090	3.4158	2.8756	1.0940	2.8756	3.6953	1.0898	3.6953
C3	2.7307	2.7307		3.4158	1.8090	1.8090	2.8756	2.8756	1.0940	3.6953	3.6953	1.0898
S4	1.8090	1.8090	3.4158		3.0744	3.0744	2.4075	2.4075	3.7093	2.3631	2.3631	4.4296
S5	3.4158	1.8090	1.8090	3.0744		3.0744	3.7093	2.4075	2.4075	4.4296	2.3631	2.3631
S6	1.8090	3.4158	1.8090	3.0744	3.0744		2.4075	3.7093	2.4075	2.3631	4.4296	2.3631
H7	1.0940	2.8756	2.8756	2.4075	3.7093	2.4075		2.5899	2.5899	1.7642	3.8649	3.8649
H8	2.8756	1.0940	2.8756	2.4075	2.4075	3.7093	2.5899		2.5899	3.8649	1.7642	3.8649
H9	2.8756	2.8756	1.0940	3.7093	2.4075	2.4075	2.5899	2.5899		3.8649	3.8649	1.7642
H10	1.0898	3.6953	3.6953	2.3631	4.4296	2.3631	1.7642	3.8649	3.8649		4.5659	4.5659
H11	3.6953	1.0898	3.6953	2.3631	2.3631	4.4296	3.8649	1.7642	3.8649	4.5659		4.5659
H12	3.6953	3.6953	1.0898	4.4296	2.3631	2.3631	3.8649	3.8649	1.7642	4.5659	4.5659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.003	C1	S6	C3	98.003
C2	S5	C3	98.003	S4	C1	S6	116.367
S4	C1	H7	109.586	S4	C1	H10	106.565
S4	C2	S5	116.367	S4	C2	H8	109.586
S4	C2	H11	106.565	S5	C2	H8	109.586
S5	C2	H11	106.565	S5	C3	S6	116.367
S5	C3	H9	109.586	S5	C3	H12	106.565
S6	C1	H7	109.586	S6	C1	H10	106.565
S6	C3	H9	109.586	S6	C3	H12	106.565
H7	C1	H10	107.780	H8	C2	H11	107.780
H9	C3	H12	107.780

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

using model chemistry: B1B95/6-31+G**

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	-0.634
2	C	-0.634
3	C	-0.634
4	S	0.181
5	S	0.181
6	S	0.181
7	H	0.224
8	H	0.224
9	H	0.224
10	H	0.229
11	H	0.229
12	H	0.229

	x	y	z
x	14.449	0.000	0.000
y	0.000	14.456	-0.002
z	0.000	-0.002	10.380

<r²>	272.977
(<r²>)^1/2	16.522

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

using model chemistry: B1B95/6-31+G**

States and conformations

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