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	hartrees
Energy at 0K	-1311.943248
Energy at 298.15K	-1311.951022
HF Energy	-1311.667845
Nuclear repulsion energy	448.684626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3021	2.10
2	A₁	3061	2931	44.78
3	A₁	1423	1363	11.38
4	A₁	914	876	10.94
5	A₁	654	627	4.44
6	A₁	398	381	0.01
7	A₁	291	279	2.02
8	A₂	1178	1128	0.00
9	A₂	1104	1057	0.00
10	A₂	741	709	0.00
11	E	3156	3023	0.01
11	E	3156	3023	0.01
12	E	3067	2937	6.05
12	E	3067	2937	6.05
13	E	1408	1348	2.29
13	E	1408	1348	2.29
14	E	1239	1187	17.31
14	E	1239	1187	17.31
15	E	1187	1137	14.65
15	E	1187	1137	14.65
16	E	789	756	0.23
16	E	789	756	0.23
17	E	735	704	32.38
17	E	735	704	32.38
18	E	662	634	2.37
18	E	662	634	2.37
19	E	279	267	1.45
19	E	279	267	1.45
20	E	179	171	0.00
20	E	179	171	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.595	0.408
C2	1.381	-0.797	0.408
C3	-1.381	-0.797	0.408
S4	1.553	0.897	-0.256
S5	0.000	-1.794	-0.256
S6	-1.553	0.897	-0.256
H7	0.000	1.513	1.508
H8	1.311	-0.757	1.508
H9	-1.311	-0.757	1.508
H10	0.000	2.660	0.140
H11	2.304	-1.330	0.140
H12	-2.304	-1.330	0.140

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7620	2.7620	1.8280	3.4529	1.8280	1.1024	2.9078	2.9078	1.0989	3.7328	3.7328
C2	2.7620		2.7620	1.8280	1.8280	3.4529	2.9078	1.1024	2.9078	3.7328	1.0989	3.7328
C3	2.7620	2.7620		3.4529	1.8280	1.8280	2.9078	2.9078	1.1024	3.7328	3.7328	1.0989
S4	1.8280	1.8280	3.4529		3.1068	3.1068	2.4299	2.4299	3.7481	2.3831	2.3831	4.4715
S5	3.4529	1.8280	1.8280	3.1068		3.1068	3.7481	2.4299	2.4299	4.4715	2.3831	2.3831
S6	1.8280	3.4529	1.8280	3.1068	3.1068		2.4299	3.7481	2.4299	2.3831	4.4715	2.3831
H7	1.1024	2.9078	2.9078	2.4299	3.7481	2.4299		2.6214	2.6214	1.7850	3.9069	3.9069
H8	2.9078	1.1024	2.9078	2.4299	2.4299	3.7481	2.6214		2.6214	3.9069	1.7850	3.9069
H9	2.9078	2.9078	1.1024	3.7481	2.4299	2.4299	2.6214	2.6214		3.9069	3.9069	1.7850
H10	1.0989	3.7328	3.7328	2.3831	4.4715	2.3831	1.7850	3.9069	3.9069		4.6076	4.6076
H11	3.7328	1.0989	3.7328	2.3831	2.3831	4.4715	3.9069	1.7850	3.9069	4.6076		4.6076
H12	3.7328	3.7328	1.0989	4.4715	2.3831	2.3831	3.9069	3.9069	1.7850	4.6076	4.6076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.133	C1	S6	C3	98.133
C2	S5	C3	98.133	S4	C1	S6	116.377
S4	C1	H7	109.538	S4	C1	H10	106.339
S4	C2	S5	116.377	S4	C2	H8	109.538
S4	C2	H11	106.339	S5	C2	H8	109.538
S5	C2	H11	106.339	S5	C3	S6	116.377
S5	C3	H9	109.538	S5	C3	H12	106.339
S6	C1	H7	109.538	S6	C1	H10	106.339
S6	C3	H9	109.538	S6	C3	H12	106.339
H7	C1	H10	108.366	H8	C2	H11	108.366
H9	C3	H12	108.366

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

using model chemistry: B2PLYP/cc-pVDZ

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	-0.195
2	C	-0.195
3	C	-0.195
4	S	0.025
5	S	0.025
6	S	0.025
7	H	0.079
8	H	0.079
9	H	0.079
10	H	0.091
11	H	0.091
12	H	0.091

<r²>	277.778
(<r²>)^1/2	16.667

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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