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	hartrees
Energy at 0K	-1305.635624
Energy at 298.15K	-1305.643455
HF Energy	-1305.419063
Nuclear repulsion energy	449.163956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3153	1.08
2	A₁	3077	3077	34.39
3	A₁	1520	1520	21.40
4	A₁	958	958	19.38
5	A₁	647	647	4.77
6	A₁	408	408	0.01
7	A₁	296	296	2.39
8	A₂	1265	1265	0.00
9	A₂	1178	1178	0.00
10	A₂	718	718	0.00
11	E	3155	3155	0.07
11	E	3155	3155	0.06
12	E	3082	3082	3.05
12	E	3082	3082	3.05
13	E	1505	1505	8.71
13	E	1505	1505	8.72
14	E	1311	1311	9.51
14	E	1311	1311	9.51
15	E	1260	1260	19.63
15	E	1260	1260	19.63
16	E	835	835	0.24
16	E	835	835	0.24
17	E	716	716	29.50
17	E	716	716	29.51
18	E	652	652	4.41
18	E	652	652	4.41
19	E	286	286	1.51
19	E	286	286	1.51
20	E	181	181	0.01
20	E	181	181	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.593	0.415
C2	1.380	-0.797	0.415
C3	-1.380	-0.797	0.415
S4	1.550	0.895	-0.260
S5	0.000	-1.790	-0.260
S6	-1.550	0.895	-0.260
H7	0.000	1.500	1.505
H8	1.299	-0.750	1.505
H9	-1.299	-0.750	1.505
H10	0.000	2.655	0.161
H11	2.299	-1.328	0.161
H12	-2.299	-1.328	0.161

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7598	2.7598	1.8292	3.4499	1.8292	1.0940	2.8929	2.8929	1.0917	3.7261	3.7261
C2	2.7598		2.7598	1.8292	1.8292	3.4499	2.8929	1.0940	2.8929	3.7261	1.0917	3.7261
C3	2.7598	2.7598		3.4499	1.8292	1.8292	2.8929	2.8929	1.0940	3.7261	3.7261	1.0917
S4	1.8292	1.8292	3.4499		3.1003	3.1003	2.4256	2.4256	3.7337	2.3828	2.3828	4.4649
S5	3.4499	1.8292	1.8292	3.1003		3.1003	3.7337	2.4256	2.4256	4.4649	2.3828	2.3828
S6	1.8292	3.4499	1.8292	3.1003	3.1003		2.4256	3.7337	2.4256	2.3828	4.4649	2.3828
H7	1.0940	2.8929	2.8929	2.4256	3.7337	2.4256		2.5988	2.5988	1.7722	3.8848	3.8848
H8	2.8929	1.0940	2.8929	2.4256	2.4256	3.7337	2.5988		2.5988	3.8848	1.7722	3.8848
H9	2.8929	2.8929	1.0940	3.7337	2.4256	2.4256	2.5988	2.5988		3.8848	3.8848	1.7722
H10	1.0917	3.7261	3.7261	2.3828	4.4649	2.3828	1.7722	3.8848	3.8848		4.5987	4.5987
H11	3.7261	1.0917	3.7261	2.3828	2.3828	4.4649	3.8848	1.7722	3.8848	4.5987		4.5987
H12	3.7261	3.7261	1.0917	4.4649	2.3828	2.3828	3.8848	3.8848	1.7722	4.5987	4.5987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.946	C1	S6	C3	97.946
C2	S5	C3	97.946	S4	C1	S6	115.874
S4	C1	H7	109.574	S4	C1	H10	106.582
S4	C2	S5	115.874	S4	C2	H8	109.574
S4	C2	H11	106.582	S5	C2	H8	109.574
S5	C2	H11	106.582	S5	C3	S6	115.874
S5	C3	H9	109.574	S5	C3	H12	106.582
S6	C1	H7	109.574	S6	C1	H10	106.582
S6	C3	H9	109.574	S6	C3	H12	106.582
H7	C1	H10	108.348	H8	C2	H11	108.348
H9	C3	H12	108.348

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	-0.699
2	C	-0.699
3	C	-0.699
4	S	0.209
5	S	0.209
6	S	0.209
7	H	0.234
8	H	0.234
9	H	0.234
10	H	0.256
11	H	0.256
12	H	0.256

<r²>	277.492
(<r²>)^1/2	16.658

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)