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	hartrees
Energy at 0K	-1297.685860
Energy at 298.15K	-1297.693440
HF Energy	-1297.685860
Nuclear repulsion energy	441.680615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3306	3059	7.67
2	A₁	3164	2928	34.00
3	A₁	1592	1473	2.91
4	A₁	965	893	9.73
5	A₁	697	645	3.41
6	A₁	422	390	0.43
7	A₁	306	283	1.33
8	A₂	1281	1185	0.00
9	A₂	1215	1124	0.00
10	A₂	775	717	0.00
11	E	3305	3058	0.27
11	E	3305	3058	0.27
12	E	3168	2931	6.98
12	E	3168	2931	6.98
13	E	1586	1467	0.22
13	E	1586	1467	0.22
14	E	1353	1252	23.66
14	E	1353	1252	23.66
15	E	1276	1180	9.08
15	E	1276	1180	9.08
16	E	858	794	0.60
16	E	858	794	0.60
17	E	804	744	27.07
17	E	804	744	27.07
18	E	713	659	0.17
18	E	713	659	0.17
19	E	297	274	0.34
19	E	297	274	0.34
20	E	191	177	0.09
20	E	191	177	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.598	0.421
C2	1.384	-0.799	0.421
C3	-1.384	-0.799	0.421
S4	1.586	0.916	-0.266
S5	0.000	-1.831	-0.266
S6	-1.586	0.916	-0.266
H7	0.000	1.485	1.532
H8	1.286	-0.743	1.532
H9	-1.286	-0.743	1.532
H10	0.000	2.687	0.198
H11	2.327	-1.344	0.198
H12	-2.327	-1.344	0.198

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7683	2.7683	1.8584	3.4978	1.8584	1.1161	2.8928	2.8928	1.1113	3.7575	3.7575
C2	2.7683		2.7683	1.8584	1.8584	3.4978	2.8928	1.1161	2.8928	3.7575	1.1113	3.7575
C3	2.7683	2.7683		3.4978	1.8584	1.8584	2.8928	2.8928	1.1161	3.7575	3.7575	1.1113
S4	1.8584	1.8584	3.4978		3.1720	3.1720	2.4641	2.4641	3.7727	2.4225	2.4225	4.5422
S5	3.4978	1.8584	1.8584	3.1720		3.1720	3.7727	2.4641	2.4641	4.5422	2.4225	2.4225
S6	1.8584	3.4978	1.8584	3.1720	3.1720		2.4641	3.7727	2.4641	2.4225	4.5422	2.4225
H7	1.1161	2.8928	2.8928	2.4641	3.7727	2.4641		2.5729	2.5729	1.7948	3.8982	3.8982
H8	2.8928	1.1161	2.8928	2.4641	2.4641	3.7727	2.5729		2.5729	3.8982	1.7948	3.8982
H9	2.8928	2.8928	1.1161	3.7727	2.4641	2.4641	2.5729	2.5729		3.8982	3.8982	1.7948
H10	1.1113	3.7575	3.7575	2.4225	4.5422	2.4225	1.7948	3.8982	3.8982		4.6540	4.6540
H11	3.7575	1.1113	3.7575	2.4225	2.4225	4.5422	3.8982	1.7948	3.8982	4.6540		4.6540
H12	3.7575	3.7575	1.1113	4.5422	2.4225	2.4225	3.8982	3.8982	1.7948	4.6540	4.6540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	96.283	C1	S6	C3	96.283
C2	S5	C3	96.283	S4	C1	S6	117.168
S4	C1	H7	109.318	S4	C1	H10	106.599
S4	C2	S5	117.168	S4	C2	H8	109.318
S4	C2	H11	106.599	S5	C2	H8	109.318
S5	C2	H11	106.599	S5	C3	S6	117.168
S5	C3	H9	109.318	S5	C3	H12	106.599
S6	C1	H7	109.318	S6	C1	H10	106.599
S6	C3	H9	109.318	S6	C3	H12	106.599
H7	C1	H10	107.372	H8	C2	H11	107.372
H9	C3	H12	107.372

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

using model chemistry: BLYP/STO-3G

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	-0.297
2	C	-0.297
3	C	-0.297
4	S	0.150
5	S	0.150
6	S	0.150
7	H	0.069
8	H	0.069
9	H	0.069
10	H	0.078
11	H	0.078
12	H	0.078

<r²>	281.313
(<r²>)^1/2	16.772

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

using model chemistry: BLYP/STO-3G

States and conformations

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