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	hartrees
Energy at 0K	-1312.546713
Energy at 298.15K	-1312.554401
HF Energy	-1312.546713
Nuclear repulsion energy	447.160041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3036	2.07
2	A₁	3037	2946	45.50
3	A₁	1408	1366	10.08
4	A₁	906	879	11.02
5	A₁	641	622	4.23
6	A₁	394	382	0.00
7	A₁	287	278	2.17
8	A₂	1164	1129	0.00
9	A₂	1090	1057	0.00
10	A₂	710	689	0.00
11	E	3131	3037	0.01
11	E	3131	3037	0.01
12	E	3042	2951	6.57
12	E	3042	2951	6.57
13	E	1394	1352	2.38
13	E	1394	1352	2.38
14	E	1226	1189	16.98
14	E	1226	1189	16.98
15	E	1172	1137	14.44
15	E	1172	1137	14.44
16	E	781	758	0.03
16	E	781	758	0.03
17	E	712	691	34.28
17	E	712	691	34.28
18	E	649	629	3.47
18	E	649	629	3.47
19	E	278	270	1.59
19	E	278	270	1.59
20	E	177	172	0.00
20	E	177	172	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.604	0.406
C2	1.389	-0.802	0.406
C3	-1.389	-0.802	0.406
S4	1.559	0.900	-0.254
S5	0.000	-1.800	-0.254
S6	-1.559	0.900	-0.254
H7	0.000	1.536	1.506
H8	1.330	-0.768	1.506
H9	-1.330	-0.768	1.506
H10	0.000	2.667	0.124
H11	2.309	-1.333	0.124
H12	-2.309	-1.333	0.124

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7788	2.7788	1.8336	3.4678	1.8336	1.1026	2.9341	2.9341	1.0990	3.7473	3.7473
C2	2.7788		2.7788	1.8336	1.8336	3.4678	2.9341	1.1026	2.9341	3.7473	1.0990	3.7473
C3	2.7788	2.7788		3.4678	1.8336	1.8336	2.9341	2.9341	1.1026	3.7473	3.7473	1.0990
S4	1.8336	1.8336	3.4678		3.1179	3.1179	2.4361	2.4361	3.7722	2.3862	2.3862	4.4827
S5	3.4678	1.8336	1.8336	3.1179		3.1179	3.7722	2.4361	2.4361	4.4827	2.3862	2.3862
S6	1.8336	3.4678	1.8336	3.1179	3.1179		2.4361	3.7722	2.4361	2.3862	4.4827	2.3862
H7	1.1026	2.9341	2.9341	2.4361	3.7722	2.4361		2.6605	2.6605	1.7858	3.9341	3.9341
H8	2.9341	1.1026	2.9341	2.4361	2.4361	3.7722	2.6605		2.6605	3.9341	1.7858	3.9341
H9	2.9341	2.9341	1.1026	3.7722	2.4361	2.4361	2.6605	2.6605		3.9341	3.9341	1.7858
H10	1.0990	3.7473	3.7473	2.3862	4.4827	2.3862	1.7858	3.9341	3.9341		4.6187	4.6187
H11	3.7473	1.0990	3.7473	2.3862	2.3862	4.4827	3.9341	1.7858	3.9341	4.6187		4.6187
H12	3.7473	3.7473	1.0990	4.4827	2.3862	2.3862	3.9341	3.9341	1.7858	4.6187	4.6187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.534	C1	S6	C3	98.534
C2	S5	C3	98.534	S4	C1	S6	116.469
S4	C1	H7	109.604	S4	C1	H10	106.197
S4	C2	S5	116.469	S4	C2	H8	109.604
S4	C2	H11	106.197	S5	C2	H8	109.604
S5	C2	H11	106.197	S5	C3	S6	116.469
S5	C3	H9	109.604	S5	C3	H12	106.197
S6	C1	H7	109.604	S6	C1	H10	106.197
S6	C3	H9	109.604	S6	C3	H12	106.197
H7	C1	H10	108.411	H8	C2	H11	108.411
H9	C3	H12	108.411

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

using model chemistry: B3LYPultrafine/cc-pVDZ

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	-0.174
2	C	-0.174
3	C	-0.174
4	S	0.018
5	S	0.018
6	S	0.018
7	H	0.074
8	H	0.074
9	H	0.074
10	H	0.082
11	H	0.082
12	H	0.082

	x	y	z
x	13.342	0.000	0.000
y	0.000	13.343	-0.000
z	0.000	-0.000	8.253

<r²>	279.367
(<r²>)^1/2	16.714

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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