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	hartrees
Energy at 0K	-1311.924538
Energy at 298.15K	-1311.932124
HF Energy	-1311.924538
Nuclear repulsion energy	449.703424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3058	3024	0.89
2	A₁	2965	2931	34.70
3	A₁	1374	1359	11.58
4	A₁	883	873	8.61
5	A₁	635	628	2.01
6	A₁	380	376	0.01
7	A₁	282	279	1.24
8	A₂	1132	1119	0.00
9	A₂	1065	1053	0.00
10	A₂	687	680	0.00
11	E	3060	3025	0.19
11	E	3060	3025	0.19
12	E	2973	2939	3.87
12	E	2973	2939	3.87
13	E	1362	1346	3.46
13	E	1362	1346	3.46
14	E	1188	1175	10.11
14	E	1188	1175	10.11
15	E	1142	1129	13.88
15	E	1142	1129	13.88
16	E	763	754	0.10
16	E	763	754	0.10
17	E	698	691	35.78
17	E	698	691	35.78
18	E	644	637	5.01
18	E	644	637	5.01
19	E	269	266	2.23
19	E	269	266	2.23
20	E	178	176	0.01
20	E	178	176	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.594	0.406
C2	1.380	-0.797	0.406
C3	-1.380	-0.797	0.406
S4	1.549	0.895	-0.254
S5	0.000	-1.789	-0.254
S6	-1.549	0.895	-0.254
H7	0.000	1.515	1.503
H8	1.312	-0.758	1.503
H9	-1.312	-0.758	1.503
H10	0.000	2.655	0.132
H11	2.299	-1.328	0.132
H12	-2.299	-1.328	0.132

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7606	2.7606	1.8235	3.4467	1.8235	1.0999	2.9078	2.9078	1.0960	3.7279	3.7279
C2	2.7606		2.7606	1.8235	1.8235	3.4467	2.9078	1.0999	2.9078	3.7279	1.0960	3.7279
C3	2.7606	2.7606		3.4467	1.8235	1.8235	2.9078	2.9078	1.0999	3.7279	3.7279	1.0960
S4	1.8235	1.8235	3.4467		3.0988	3.0988	2.4235	2.4235	3.7425	2.3770	2.3770	4.4611
S5	3.4467	1.8235	1.8235	3.0988		3.0988	3.7425	2.4235	2.4235	4.4611	2.3770	2.3770
S6	1.8235	3.4467	1.8235	3.0988	3.0988		2.4235	3.7425	2.4235	2.3770	4.4611	2.3770
H7	1.0999	2.9078	2.9078	2.4235	3.7425	2.4235		2.6246	2.6246	1.7826	3.9049	3.9049
H8	2.9078	1.0999	2.9078	2.4235	2.4235	3.7425	2.6246		2.6246	3.9049	1.7826	3.9049
H9	2.9078	2.9078	1.0999	3.7425	2.4235	2.4235	2.6246	2.6246		3.9049	3.9049	1.7826
H10	1.0960	3.7279	3.7279	2.3770	4.4611	2.3770	1.7826	3.9049	3.9049		4.5989	4.5989
H11	3.7279	1.0960	3.7279	2.3770	2.3770	4.4611	3.9049	1.7826	3.9049	4.5989		4.5989
H12	3.7279	3.7279	1.0960	4.4611	2.3770	2.3770	3.9049	3.9049	1.7826	4.5989	4.5989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.390	C1	S6	C3	98.390
C2	S5	C3	98.390	S4	C1	S6	116.352
S4	C1	H7	109.491	S4	C1	H10	106.322
S4	C2	S5	116.352	S4	C2	H8	109.491
S4	C2	H11	106.322	S5	C2	H8	109.491
S5	C2	H11	106.322	S5	C3	S6	116.352
S5	C3	H9	109.491	S5	C3	H12	106.322
S6	C1	H7	109.491	S6	C1	H10	106.322
S6	C3	H9	109.491	S6	C3	H12	106.322
H7	C1	H10	108.542	H8	C2	H11	108.542
H9	C3	H12	108.542

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

using model chemistry: PBEPBEultrafine/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	-0.205
2	C	-0.205
3	C	-0.205
4	S	-0.087
5	S	-0.087
6	S	-0.087
7	H	0.133
8	H	0.133
9	H	0.133
10	H	0.158
11	H	0.158
12	H	0.158

	x	y	z
x	16.735	0.000	0.000
y	0.000	16.735	-0.000
z	0.000	-0.000	11.995

<r²>	277.011
(<r²>)^1/2	16.644

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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