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	hartrees
Energy at 0K	-51.020202
Energy at 298.15K	-51.028019
HF Energy	-51.020202
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	3175	8.30
2	A₁	3088	3088	72.83
3	A₁	1455	1455	15.49
4	A₁	929	929	19.36
5	A₁	667	667	4.01
6	A₁	398	398	0.01
7	A₁	297	297	2.12
8	A₂	1215	1215	0.00
9	A₂	1125	1125	0.00
10	A₂	778	778	0.00
11	E	3175	3175	3.25
11	E	3175	3175	3.07
12	E	3095	3095	12.88
12	E	3095	3095	12.79
13	E	1440	1440	4.09
13	E	1440	1440	4.04
14	E	1277	1277	17.96
14	E	1277	1277	17.93
15	E	1210	1210	17.08
15	E	1210	1210	16.99
16	E	802	802	3.03
16	E	802	802	3.05
17	E	760	760	28.86
17	E	760	760	29.05
18	E	680	680	0.99
18	E	680	680	0.99
19	E	280	280	1.50
19	E	280	280	1.45
20	E	180	180	0.00
20	E	180	180	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.600	0.412
C2	1.386	-0.800	0.412
C3	-1.386	-0.800	0.412
S4	1.557	0.899	-0.258
S5	0.000	-1.797	-0.258
S6	-1.557	0.899	-0.258
H7	0.000	1.518	1.510
H8	1.315	-0.759	1.510
H9	-1.315	-0.759	1.510
H10	0.000	2.665	0.145
H11	2.308	-1.332	0.145
H12	-2.308	-1.332	0.145

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7718	2.7718	1.8343	3.4633	1.8343	1.1011	2.9156	2.9156	1.0976	3.7414	3.7414
C2	2.7718		2.7718	1.8343	1.8343	3.4633	2.9156	1.1011	2.9156	3.7414	1.0976	3.7414
C3	2.7718	2.7718		3.4633	1.8343	1.8343	2.9156	2.9156	1.1011	3.7414	3.7414	1.0976
S4	1.8343	1.8343	3.4633		3.1133	3.1133	2.4359	2.4359	3.7576	2.3884	2.3884	4.4805
S5	3.4633	1.8343	1.8343	3.1133		3.1133	3.7576	2.4359	2.4359	4.4805	2.3884	2.3884
S6	1.8343	3.4633	1.8343	3.1133	3.1133		2.4359	3.7576	2.4359	2.3884	4.4805	2.3884
H7	1.1011	2.9156	2.9156	2.4359	3.7576	2.4359		2.6294	2.6294	1.7830	3.9135	3.9135
H8	2.9156	1.1011	2.9156	2.4359	2.4359	3.7576	2.6294		2.6294	3.9135	1.7830	3.9135
H9	2.9156	2.9156	1.1011	3.7576	2.4359	2.4359	2.6294	2.6294		3.9135	3.9135	1.7830
H10	1.0976	3.7414	3.7414	2.3884	4.4805	2.3884	1.7830	3.9135	3.9135		4.6156	4.6156
H11	3.7414	1.0976	3.7414	2.3884	2.3884	4.4805	3.9135	1.7830	3.9135	4.6156		4.6156
H12	3.7414	3.7414	1.0976	4.4805	2.3884	2.3884	3.9135	3.9135	1.7830	4.6156	4.6156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.145	C1	S6	C3	98.145
C2	S5	C3	98.145	S4	C1	S6	116.126
S4	C1	H7	109.625	S4	C1	H10	106.377
S4	C2	S5	116.126	S4	C2	H8	109.625
S4	C2	H11	106.377	S5	C2	H8	109.625
S5	C2	H11	106.377	S5	C3	S6	116.126
S5	C3	H9	109.625	S5	C3	H12	106.377
S6	C1	H7	109.625	S6	C1	H10	106.377
S6	C3	H9	109.625	S6	C3	H12	106.377
H7	C1	H10	108.377	H8	C2	H11	108.377
H9	C3	H12	108.377

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

using model chemistry: wB97X-D/CEP-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	-0.445
2	C	-0.445
3	C	-0.445
4	S	0.030
5	S	0.030
6	S	0.030
7	H	0.186
8	H	0.186
9	H	0.186
10	H	0.229
11	H	0.229
12	H	0.229

	x	y	z
x	13.059	0.000	0.000
y	0.000	13.046	-0.003
z	0.000	-0.003	8.011

<r²>	162.066
(<r²>)^1/2	12.731

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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