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	hartrees
Energy at 0K	-1312.366858
Energy at 298.15K	-1312.374282
HF Energy	-1312.366858
Nuclear repulsion energy	442.672741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3071	3048	2.83
2	A₁	2981	2958	46.04
3	A₁	1411	1400	9.12
4	A₁	895	888	13.50
5	A₁	613	608	4.18
6	A₁	379	376	0.00
7	A₁	273	271	2.02
8	A₂	1159	1150	0.00
9	A₂	1080	1072	0.00
10	A₂	640	636	0.00
11	E	3073	3049	0.15
11	E	3073	3049	0.15
12	E	2986	2963	5.48
12	E	2986	2963	5.48
13	E	1396	1386	2.78
13	E	1396	1386	2.78
14	E	1218	1209	23.89
14	E	1218	1209	23.89
15	E	1163	1154	18.43
15	E	1163	1154	18.43
16	E	774	768	0.04
16	E	774	768	0.04
17	E	660	655	39.46
17	E	660	655	39.46
18	E	613	608	8.16
18	E	613	608	8.15
19	E	268	266	2.18
19	E	268	266	2.18
20	E	170	169	0.00
20	E	170	169	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.621	0.409
C2	1.404	-0.811	0.409
C3	-1.404	-0.811	0.409
S4	1.578	0.911	-0.255
S5	0.000	-1.822	-0.255
S6	-1.578	0.911	-0.255
H7	0.000	1.551	1.508
H8	1.343	-0.775	1.508
H9	-1.343	-0.775	1.508
H10	0.000	2.682	0.126
H11	2.323	-1.341	0.126
H12	-2.323	-1.341	0.126

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8077	2.8077	1.8533	3.5063	1.8533	1.1015	2.9586	2.9586	1.0982	3.7749	3.7749
C2	2.8077		2.8077	1.8533	1.8533	3.5063	2.9586	1.1015	2.9586	3.7749	1.0982	3.7749
C3	2.8077	2.8077		3.5063	1.8533	1.8533	2.9586	2.9586	1.1015	3.7749	3.7749	1.0982
S4	1.8533	1.8533	3.5063		3.1556	3.1556	2.4511	2.4511	3.8056	2.4027	2.4027	4.5203
S5	3.5063	1.8533	1.8533	3.1556		3.1556	3.8056	2.4511	2.4511	4.5203	2.4027	2.4027
S6	1.8533	3.5063	1.8533	3.1556	3.1556		2.4511	3.8056	2.4511	2.4027	4.5203	2.4027
H7	1.1015	2.9586	2.9586	2.4511	3.8056	2.4511		2.6856	2.6856	1.7860	3.9581	3.9581
H8	2.9586	1.1015	2.9586	2.4511	2.4511	3.8056	2.6856		2.6856	3.9581	1.7860	3.9581
H9	2.9586	2.9586	1.1015	3.8056	2.4511	2.4511	2.6856	2.6856		3.9581	3.9581	1.7860
H10	1.0982	3.7749	3.7749	2.4027	4.5203	2.4027	1.7860	3.9581	3.9581		4.6458	4.6458
H11	3.7749	1.0982	3.7749	2.4027	2.4027	4.5203	3.9581	1.7860	3.9581	4.6458		4.6458
H12	3.7749	3.7749	1.0982	4.5203	2.4027	2.4027	3.9581	3.9581	1.7860	4.6458	4.6458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.486	C1	S6	C3	98.486
C2	S5	C3	98.486	S4	C1	S6	116.718
S4	C1	H7	109.456	S4	C1	H10	106.148
S4	C2	S5	116.718	S4	C2	H8	109.456
S4	C2	H11	106.148	S5	C2	H8	109.456
S5	C2	H11	106.148	S5	C3	S6	116.718
S5	C3	H9	109.456	S5	C3	H12	106.148
S6	C1	H7	109.456	S6	C1	H10	106.148
S6	C3	H9	109.456	S6	C3	H12	106.148
H7	C1	H10	108.568	H8	C2	H11	108.568
H9	C3	H12	108.568

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

using model chemistry: BLYP/6-31G**

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	-0.432
2	C	-0.432
3	C	-0.432
4	S	0.125
5	S	0.125
6	S	0.125
7	H	0.146
8	H	0.146
9	H	0.146
10	H	0.160
11	H	0.160
12	H	0.160

<r²>	284.777
(<r²>)^1/2	16.875

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

using model chemistry: BLYP/6-31G**

States and conformations

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