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	hartrees
Energy at 0K	-1310.783525
Energy at 298.15K	-1310.791539
HF Energy	-1309.650653
Nuclear repulsion energy	454.366395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3188	3002	0.90
2	A₁	3112	2930	20.18
3	A₁	1485	1398	11.26
4	A₁	945	890	11.73
5	A₁	683	643	3.32
6	A₁	412	388	0.01
7	A₁	305	287	2.07
8	A₂	1233	1161	0.00
9	A₂	1150	1083	0.00
10	A₂	820	772	0.00
11	E	3189	3002	0.13
11	E	3189	3002	0.13
12	E	3116	2934	2.39
12	E	3116	2934	2.39
13	E	1470	1384	2.81
13	E	1470	1384	2.81
14	E	1287	1212	14.68
14	E	1287	1212	14.68
15	E	1234	1162	16.19
15	E	1234	1162	16.19
16	E	823	775	2.23
16	E	823	775	2.23
17	E	789	743	19.42
17	E	789	743	19.42
18	E	697	656	0.63
18	E	697	656	0.63
19	E	289	272	1.34
19	E	289	272	1.34
20	E	186	175	0.01
20	E	186	175	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.576	0.404
C2	1.364	-0.788	0.404
C3	-1.364	-0.788	0.404
S4	1.532	0.885	-0.253
S5	0.000	-1.770	-0.253
S6	-1.532	0.885	-0.253
H7	0.000	1.501	1.492
H8	1.300	-0.750	1.492
H9	-1.300	-0.750	1.492
H10	0.000	2.632	0.143
H11	2.280	-1.316	0.143
H12	-2.280	-1.316	0.143

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7289	2.7289	1.8048	3.4090	1.8048	1.0906	2.8780	2.8780	1.0884	3.6914	3.6914
C2	2.7289		2.7289	1.8048	1.8048	3.4090	2.8780	1.0906	2.8780	3.6914	1.0884	3.6914
C3	2.7289	2.7289		3.4090	1.8048	1.8048	2.8780	2.8780	1.0906	3.6914	3.6914	1.0884
S4	1.8048	1.8048	3.4090		3.0650	3.0650	2.4027	2.4027	3.7067	2.3579	2.3579	4.4197
S5	3.4090	1.8048	1.8048	3.0650		3.0650	3.7067	2.4027	2.4027	4.4197	2.3579	2.3579
S6	1.8048	3.4090	1.8048	3.0650	3.0650		2.4027	3.7067	2.4027	2.3579	4.4197	2.3579
H7	1.0906	2.8780	2.8780	2.4027	3.7067	2.4027		2.5993	2.5993	1.7604	3.8665	3.8665
H8	2.8780	1.0906	2.8780	2.4027	2.4027	3.7067	2.5993		2.5993	3.8665	1.7604	3.8665
H9	2.8780	2.8780	1.0906	3.7067	2.4027	2.4027	2.5993	2.5993		3.8665	3.8665	1.7604
H10	1.0884	3.6914	3.6914	2.3579	4.4197	2.3579	1.7604	3.8665	3.8665		4.5592	4.5592
H11	3.6914	1.0884	3.6914	2.3579	2.3579	4.4197	3.8665	1.7604	3.8665	4.5592		4.5592
H12	3.6914	3.6914	1.0884	4.4197	2.3579	2.3579	3.8665	3.8665	1.7604	4.5592	4.5592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.227	C1	S6	C3	98.227
C2	S5	C3	98.227	S4	C1	S6	116.231
S4	C1	H7	109.689	S4	C1	H10	106.527
S4	C2	S5	116.231	S4	C2	H8	109.689
S4	C2	H11	106.527	S5	C2	H8	109.689
S5	C2	H11	106.527	S5	C3	S6	116.231
S5	C3	H9	109.689	S5	C3	H12	106.527
S6	C1	H7	109.689	S6	C1	H10	106.527
S6	C3	H9	109.689	S6	C3	H12	106.527
H7	C1	H10	107.785	H8	C2	H11	107.785
H9	C3	H12	107.785

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

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