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	hartrees
Energy at 0K	-1312.517621
Energy at 298.15K	-1312.525061
HF Energy	-1312.517621
Nuclear repulsion energy	444.843112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3050	3040	1.45
2	A₁	2968	2958	36.31
3	A₁	1397	1392	7.60
4	A₁	887	884	8.50
5	A₁	609	607	1.76
6	A₁	376	375	0.06
7	A₁	275	274	1.21
8	A₂	1145	1142	0.00
9	A₂	1070	1066	0.00
10	A₂	639	636	0.00
11	E	3052	3042	0.00
11	E	3052	3042	0.01
12	E	2974	2964	4.72
12	E	2974	2964	4.73
13	E	1384	1380	2.02
13	E	1384	1380	2.02
14	E	1201	1197	15.00
14	E	1201	1197	14.99
15	E	1147	1144	13.12
15	E	1147	1144	13.12
16	E	770	768	0.00
16	E	770	768	0.00
17	E	657	655	35.28
17	E	657	655	35.27
18	E	610	608	8.90
18	E	610	608	8.89
19	E	265	264	2.00
19	E	265	264	1.99
20	E	170	169	0.00
20	E	170	169	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.617	0.407
C2	1.400	-0.808	0.407
C3	-1.400	-0.808	0.407
S4	1.568	0.905	-0.254
S5	0.000	-1.811	-0.254
S6	-1.568	0.905	-0.254
H7	0.000	1.547	1.501
H8	1.340	-0.774	1.501
H9	-1.340	-0.774	1.501
H10	0.000	2.672	0.121
H11	2.314	-1.336	0.121
H12	-2.314	-1.336	0.121

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8005	2.8005	1.8447	3.4910	1.8447	1.0959	2.9507	2.9507	1.0928	3.7621	3.7621
C2	2.8005		2.8005	1.8447	1.8447	3.4910	2.9507	1.0959	2.9507	3.7621	1.0928	3.7621
C3	2.8005	2.8005		3.4910	1.8447	1.8447	2.9507	2.9507	1.0959	3.7621	3.7621	1.0928
S4	1.8447	1.8447	3.4910		3.1367	3.1367	2.4394	2.4394	3.7892	2.3916	2.3916	4.4983
S5	3.4910	1.8447	1.8447	3.1367		3.1367	3.7892	2.4394	2.4394	4.4983	2.3916	2.3916
S6	1.8447	3.4910	1.8447	3.1367	3.1367		2.4394	3.7892	2.4394	2.3916	4.4983	2.3916
H7	1.0959	2.9507	2.9507	2.4394	3.7892	2.4394		2.6802	2.6802	1.7796	3.9458	3.9458
H8	2.9507	1.0959	2.9507	2.4394	2.4394	3.7892	2.6802		2.6802	3.9458	1.7796	3.9458
H9	2.9507	2.9507	1.0959	3.7892	2.4394	2.4394	2.6802	2.6802		3.9458	3.9458	1.7796
H10	1.0928	3.7621	3.7621	2.3916	4.4983	2.3916	1.7796	3.9458	3.9458		4.6274	4.6274
H11	3.7621	1.0928	3.7621	2.3916	2.3916	4.4983	3.9458	1.7796	3.9458	4.6274		4.6274
H12	3.7621	3.7621	1.0928	4.4983	2.3916	2.3916	3.9458	3.9458	1.7796	4.6274	4.6274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.766	C1	S6	C3	98.766
C2	S5	C3	98.766	S4	C1	S6	116.469
S4	C1	H7	109.464	S4	C1	H10	106.167
S4	C2	S5	116.469	S4	C2	H8	109.464
S4	C2	H11	106.167	S5	C2	H8	109.464
S5	C2	H11	106.167	S5	C3	S6	116.469
S5	C3	H9	109.464	S5	C3	H12	106.167
S6	C1	H7	109.464	S6	C1	H10	106.167
S6	C3	H9	109.464	S6	C3	H12	106.167
H7	C1	H10	108.801	H8	C2	H11	108.801
H9	C3	H12	108.801

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

using model chemistry: BLYP/aug-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	-0.196
2	C	-0.196
3	C	-0.196
4	S	-0.073
5	S	-0.073
6	S	-0.073
7	H	0.106
8	H	0.106
9	H	0.106
10	H	0.162
11	H	0.162
12	H	0.162

	x	y	z
x	17.129	0.000	0.000
y	0.000	17.132	-0.001
z	0.000	-0.001	12.141

<r²>	283.036
(<r²>)^1/2	16.824

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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