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	hartrees
Energy at 0K	-1312.654318
Energy at 298.15K	-1312.661967
HF Energy	-1312.654318
Nuclear repulsion energy	451.067482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3125	3026	1.97
2	A₁	3035	2939	41.83
3	A₁	1440	1394	9.93
4	A₁	913	884	9.41
5	A₁	647	627	3.78
6	A₁	383	371	0.05
7	A₁	269	260	1.88
8	A₂	1177	1140	0.00
9	A₂	1100	1065	0.00
10	A₂	716	694	0.00
11	E	3126	3027	0.02
11	E	3126	3027	0.02
12	E	3042	2946	5.21
12	E	3042	2946	5.21
13	E	1427	1381	2.04
13	E	1427	1381	2.04
14	E	1237	1197	14.08
14	E	1237	1197	14.08
15	E	1184	1147	15.17
15	E	1184	1147	15.16
16	E	784	759	0.14
16	E	784	759	0.14
17	E	719	696	35.02
17	E	719	696	35.02
18	E	655	635	3.33
18	E	655	635	3.32
19	E	268	259	1.94
19	E	268	259	1.94
20	E	169	164	0.01
20	E	169	164	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.591	0.406
C2	1.378	-0.796	0.406
C3	-1.378	-0.796	0.406
S4	1.544	0.891	-0.254
S5	0.000	-1.783	-0.254
S6	-1.544	0.891	-0.254
H7	0.000	1.515	1.495
H8	1.312	-0.758	1.495
H9	-1.312	-0.758	1.495
H10	0.000	2.644	0.130
H11	2.290	-1.322	0.130
H12	-2.290	-1.322	0.130

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7562	2.7562	1.8192	3.4381	1.8192	1.0918	2.9026	2.9026	1.0885	3.7159	3.7159
C2	2.7562		2.7562	1.8192	1.8192	3.4381	2.9026	1.0918	2.9026	3.7159	1.0885	3.7159
C3	2.7562	2.7562		3.4381	1.8192	1.8192	2.9026	2.9026	1.0918	3.7159	3.7159	1.0885
S4	1.8192	1.8192	3.4381		3.0879	3.0879	2.4152	2.4152	3.7332	2.3671	2.3671	4.4435
S5	3.4381	1.8192	1.8192	3.0879		3.0879	3.7332	2.4152	2.4152	4.4435	2.3671	2.3671
S6	1.8192	3.4381	1.8192	3.0879	3.0879		2.4152	3.7332	2.4152	2.3671	4.4435	2.3671
H7	1.0918	2.9026	2.9026	2.4152	3.7332	2.4152		2.6242	2.6242	1.7718	3.8932	3.8932
H8	2.9026	1.0918	2.9026	2.4152	2.4152	3.7332	2.6242		2.6242	3.8932	1.7718	3.8932
H9	2.9026	2.9026	1.0918	3.7332	2.4152	2.4152	2.6242	2.6242		3.8932	3.8932	1.7718
H10	1.0885	3.7159	3.7159	2.3671	4.4435	2.3671	1.7718	3.8932	3.8932		4.5797	4.5797
H11	3.7159	1.0885	3.7159	2.3671	2.3671	4.4435	3.8932	1.7718	3.8932	4.5797		4.5797
H12	3.7159	3.7159	1.0885	4.4435	2.3671	2.3671	3.8932	3.8932	1.7718	4.5797	4.5797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.494	C1	S6	C3	98.494
C2	S5	C3	98.494	S4	C1	S6	116.138
S4	C1	H7	109.583	S4	C1	H10	106.261
S4	C2	S5	116.138	S4	C2	H8	109.583
S4	C2	H11	106.261	S5	C2	H8	109.583
S5	C2	H11	106.261	S5	C3	S6	116.138
S5	C3	H9	109.583	S5	C3	H12	106.261
S6	C1	H7	109.583	S6	C1	H10	106.261
S6	C3	H9	109.583	S6	C3	H12	106.261
H7	C1	H10	108.708	H8	C2	H11	108.708
H9	C3	H12	108.708

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.146
2	C	-0.146
3	C	-0.146
4	S	-0.058
5	S	-0.058
6	S	-0.058
7	H	0.100
8	H	0.100
9	H	0.100
10	H	0.104
11	H	0.104
12	H	0.104

	x	y	z
x	14.686	0.000	0.000
y	0.000	14.689	-0.000
z	0.000	-0.000	9.615

<r²>	275.075
(<r²>)^1/2	16.585

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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