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	hartrees
Energy at 0K	-1312.395154
Energy at 298.15K	-1312.402634
HF Energy	-1312.395154
Nuclear repulsion energy	437.380132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3204	3082	1.58
2	A₁	3097	2979	45.94
3	A₁	1482	1426	17.48
4	A₁	929	893	19.25
5	A₁	612	589	6.77
6	A₁	378	364	0.18
7	A₁	261	251	2.51
8	A₂	1225	1179	0.00
9	A₂	1130	1087	0.00
10	A₂	663	637	0.00
11	E	3205	3083	0.01
11	E	3205	3083	0.01
12	E	3103	2985	4.41
12	E	3103	2985	4.41
13	E	1464	1409	5.47
13	E	1464	1409	5.47
14	E	1275	1227	18.90
14	E	1275	1227	18.89
15	E	1209	1163	19.96
15	E	1209	1163	19.96
16	E	810	780	0.01
16	E	810	780	0.01
17	E	680	654	52.49
17	E	680	654	52.51
18	E	617	594	2.86
18	E	617	594	2.85
19	E	262	252	2.01
19	E	262	252	2.01
20	E	163	157	0.02
20	E	163	157	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.636	0.432
C2	1.417	-0.818	0.432
C3	-1.417	-0.818	0.432
S4	1.598	0.922	-0.268
S5	0.000	-1.845	-0.268
S6	-1.598	0.922	-0.268
H7	0.000	1.518	1.518
H8	1.315	-0.759	1.518
H9	-1.315	-0.759	1.518
H10	0.000	2.694	0.174
H11	2.333	-1.347	0.174
H12	-2.333	-1.347	0.174

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8341	2.8341	1.8844	3.5507	1.8844	1.0926	2.9405	2.9405	1.0888	3.7963	3.7963
C2	2.8341		2.8341	1.8844	1.8844	3.5507	2.9405	1.0926	2.9405	3.7963	1.0888	3.7963
C3	2.8341	2.8341		3.5507	1.8844	1.8844	2.9405	2.9405	1.0926	3.7963	3.7963	1.0888
S4	1.8844	1.8844	3.5507		3.1954	3.1954	2.4688	2.4688	3.8076	2.4265	2.4265	4.5607
S5	3.5507	1.8844	1.8844	3.1954		3.1954	3.8076	2.4688	2.4688	4.5607	2.4265	2.4265
S6	1.8844	3.5507	1.8844	3.1954	3.1954		2.4688	3.8076	2.4688	2.4265	4.5607	2.4265
H7	1.0926	2.9405	2.9405	2.4688	3.8076	2.4688		2.6297	2.6297	1.7854	3.9318	3.9318
H8	2.9405	1.0926	2.9405	2.4688	2.4688	3.8076	2.6297		2.6297	3.9318	1.7854	3.9318
H9	2.9405	2.9405	1.0926	3.8076	2.4688	2.4688	2.6297	2.6297		3.9318	3.9318	1.7854
H10	1.0888	3.7963	3.7963	2.4265	4.5607	2.4265	1.7854	3.9318	3.9318		4.6667	4.6667
H11	3.7963	1.0888	3.7963	2.4265	2.4265	4.5607	3.9318	1.7854	3.9318	4.6667		4.6667
H12	3.7963	3.7963	1.0888	4.5607	2.4265	2.4265	3.9318	3.9318	1.7854	4.6667	4.6667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.525	C1	S6	C3	97.525
C2	S5	C3	97.525	S4	C1	S6	115.959
S4	C1	H7	109.142	S4	C1	H10	106.291
S4	C2	S5	115.959	S4	C2	H8	109.142
S4	C2	H11	106.291	S5	C2	H8	109.142
S5	C2	H11	106.291	S5	C3	S6	115.959
S5	C3	H9	109.142	S5	C3	H12	106.291
S6	C1	H7	109.142	S6	C1	H10	106.291
S6	C3	H9	109.142	S6	C3	H12	106.291
H7	C1	H10	109.858	H8	C2	H11	109.858
H9	C3	H12	109.858

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

using model chemistry: TPSSh/6-31G

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	-0.730
2	C	-0.730
3	C	-0.730
4	S	0.270
5	S	0.270
6	S	0.270
7	H	0.219
8	H	0.219
9	H	0.219
10	H	0.242
11	H	0.242
12	H	0.242

<r²>	290.960
(<r²>)^1/2	17.058

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

using model chemistry: TPSSh/6-31G

States and conformations

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