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	hartrees
Energy at 0K	-1305.963932
Energy at 298.15K	-1305.971386
HF Energy	-1305.963932
Nuclear repulsion energy	436.211790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3197	3085	0.62
2	A₁	3107	2998	29.11
3	A₁	1491	1439	19.40
4	A₁	917	885	18.92
5	A₁	596	575	6.47
6	A₁	379	366	0.04
7	A₁	268	259	2.64
8	A₂	1211	1169	0.00
9	A₂	1130	1091	0.00
10	A₂	646	624	0.00
11	E	3198	3086	0.75
11	E	3198	3086	0.75
12	E	3112	3002	2.00
12	E	3112	3002	2.00
13	E	1474	1422	6.10
13	E	1474	1422	6.10
14	E	1265	1220	12.04
14	E	1265	1220	12.04
15	E	1205	1163	22.07
15	E	1205	1163	22.07
16	E	805	777	0.09
16	E	805	777	0.09
17	E	663	639	49.25
17	E	663	639	49.25
18	E	604	582	2.51
18	E	604	582	2.51
19	E	263	254	1.70
19	E	263	254	1.70
20	E	164	158	0.00
20	E	164	158	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.643	0.443
C2	1.423	-0.822	0.443
C3	-1.423	-0.822	0.443
S4	1.598	0.923	-0.273
S5	0.000	-1.845	-0.273
S6	-1.598	0.923	-0.273
H7	0.000	1.516	1.526
H8	1.313	-0.758	1.526
H9	-1.313	-0.758	1.526
H10	0.000	2.701	0.186
H11	2.339	-1.350	0.186
H12	-2.339	-1.350	0.186

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8458	2.8458	1.8934	3.5609	1.8934	1.0909	2.9433	2.9433	1.0884	3.8074	3.8074
C2	2.8458		2.8458	1.8934	1.8934	3.5609	2.9433	1.0909	2.9433	3.8074	1.0884	3.8074
C3	2.8458	2.8458		3.5609	1.8934	1.8934	2.9433	2.9433	1.0909	3.8074	3.8074	1.0884
S4	1.8934	1.8934	3.5609		3.1959	3.1959	2.4786	2.4786	3.8126	2.4342	2.4342	4.5689
S5	3.5609	1.8934	1.8934	3.1959		3.1959	3.8126	2.4786	2.4786	4.5689	2.4342	2.4342
S6	1.8934	3.5609	1.8934	3.1959	3.1959		2.4786	3.8126	2.4786	2.4342	4.5689	2.4342
H7	1.0909	2.9433	2.9433	2.4786	3.8126	2.4786		2.6260	2.6260	1.7889	3.9349	3.9349
H8	2.9433	1.0909	2.9433	2.4786	2.4786	3.8126	2.6260		2.6260	3.9349	1.7889	3.9349
H9	2.9433	2.9433	1.0909	3.8126	2.4786	2.4786	2.6260	2.6260		3.9349	3.9349	1.7889
H10	1.0884	3.8074	3.8074	2.4342	4.5689	2.4342	1.7889	3.9349	3.9349		4.6776	4.6776
H11	3.8074	1.0884	3.8074	2.4342	2.4342	4.5689	3.9349	1.7889	3.9349	4.6776		4.6776
H12	3.8074	3.8074	1.0884	4.5689	2.4342	2.4342	3.9349	3.9349	1.7889	4.6776	4.6776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.441	C1	S6	C3	97.441
C2	S5	C3	97.441	S4	C1	S6	115.119
S4	C1	H7	109.346	S4	C1	H10	106.285
S4	C2	S5	115.119	S4	C2	H8	109.346
S4	C2	H11	106.285	S5	C2	H8	109.346
S5	C2	H11	106.285	S5	C3	S6	115.119
S5	C3	H9	109.346	S5	C3	H12	106.285
S6	C1	H7	109.346	S6	C1	H10	106.285
S6	C3	H9	109.346	S6	C3	H12	106.285
H7	C1	H10	110.345	H8	C2	H11	110.345
H9	C3	H12	110.345

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

using model chemistry: B3LYPultrafine/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	-0.849
2	C	-0.849
3	C	-0.849
4	S	0.320
5	S	0.320
6	S	0.320
7	H	0.253
8	H	0.253
9	H	0.253
10	H	0.276
11	H	0.276
12	H	0.276

	x	y	z
x	12.933	0.000	0.000
y	0.000	12.933	-0.000
z	0.000	-0.000	7.406

<r²>	292.199
(<r²>)^1/2	17.094

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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