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	hartrees
Energy at 0K	-1305.872944
Energy at 298.15K	-1305.880618
HF Energy	-1305.872944
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3231	0.03
2	A₁	3138	3138	22.26
3	A₁	1505	1505	30.10
4	A₁	936	936	21.58
5	A₁	620	620	7.34
6	A₁	395	395	0.08
7	A₁	285	285	2.96
8	A₂	1237	1237	0.00
9	A₂	1154	1154	0.00
10	A₂	701	701	0.00
11	E	3232	3232	2.20
11	E	3232	3232	2.19
12	E	3143	3143	0.91
12	E	3143	3143	0.89
13	E	1484	1484	10.67
13	E	1484	1484	10.71
14	E	1288	1288	7.24
14	E	1288	1288	7.16
15	E	1228	1228	21.57
15	E	1228	1228	21.56
16	E	821	821	0.09
16	E	821	821	0.09
17	E	704	704	43.23
17	E	704	704	42.93
18	E	628	628	1.12
18	E	628	628	1.08
19	E	272	272	1.40
19	E	272	272	1.40
20	E	171	171	0.00
20	E	171	171	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.626	0.441
C2	1.408	-0.813	0.441
C3	-1.408	-0.813	0.441
S4	1.581	0.913	-0.273
S5	0.000	-1.826	-0.273
S6	-1.581	0.913	-0.273
H7	0.000	1.493	1.524
H8	1.293	-0.747	1.524
H9	-1.293	-0.747	1.524
H10	0.000	2.687	0.197
H11	2.327	-1.343	0.197
H12	-2.327	-1.343	0.197

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8158	2.8158	1.8756	3.5248	1.8756	1.0910	2.9108	2.9108	1.0885	3.7799	3.7799
C2	2.8158		2.8158	1.8756	1.8756	3.5248	2.9108	1.0910	2.9108	3.7799	1.0885	3.7799
C3	2.8158	2.8158		3.5248	1.8756	1.8756	2.9108	2.9108	1.0910	3.7799	3.7799	1.0885
S4	1.8756	1.8756	3.5248		3.1630	3.1630	2.4627	2.4627	3.7743	2.4222	2.4222	4.5371
S5	3.5248	1.8756	1.8756	3.1630		3.1630	3.7743	2.4627	2.4627	4.5371	2.4222	2.4222
S6	1.8756	3.5248	1.8756	3.1630	3.1630		2.4627	3.7743	2.4627	2.4222	4.5371	2.4222
H7	1.0910	2.9108	2.9108	2.4627	3.7743	2.4627		2.5863	2.5863	1.7845	3.9012	3.9012
H8	2.9108	1.0910	2.9108	2.4627	2.4627	3.7743	2.5863		2.5863	3.9012	1.7845	3.9012
H9	2.9108	2.9108	1.0910	3.7743	2.4627	2.4627	2.5863	2.5863		3.9012	3.9012	1.7845
H10	1.0885	3.7799	3.7799	2.4222	4.5371	2.4222	1.7845	3.9012	3.9012		4.6533	4.6533
H11	3.7799	1.0885	3.7799	2.4222	2.4222	4.5371	3.9012	1.7845	3.9012	4.6533		4.6533
H12	3.7799	3.7799	1.0885	4.5371	2.4222	2.4222	3.9012	3.9012	1.7845	4.6533	4.6533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.291	C1	S6	C3	97.291
C2	S5	C3	97.291	S4	C1	S6	114.952
S4	C1	H7	109.355	S4	C1	H10	106.565
S4	C2	S5	114.952	S4	C2	H8	109.355
S4	C2	H11	106.565	S5	C2	H8	109.355
S5	C2	H11	106.565	S5	C3	S6	114.952
S5	C3	H9	109.355	S5	C3	H12	106.565
S6	C1	H7	109.355	S6	C1	H10	106.565
S6	C3	H9	109.355	S6	C3	H12	106.565
H7	C1	H10	109.921	H8	C2	H11	109.921
H9	C3	H12	109.921

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

using model chemistry: wB97X-D/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	-0.922
2	C	-0.922
3	C	-0.922
4	S	0.346
5	S	0.346
6	S	0.346
7	H	0.273
8	H	0.273
9	H	0.273
10	H	0.302
11	H	0.302
12	H	0.302

	x	y	z
x	12.514	0.000	0.000
y	0.000	12.513	-0.002
z	0.000	-0.002	7.354

<r²>	287.338
(<r²>)^1/2	16.951

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

using model chemistry: wB97X-D/3-21G

States and conformations

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