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	hartrees
Energy at 0K	-1312.475196
Energy at 298.15K	-1312.483060
HF Energy	-1312.475196
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3165	3030	0.81
2	A₁	3065	2934	28.01
3	A₁	1414	1353	11.83
4	A₁	914	875	9.70
5	A₁	666	637	2.74
6	A₁	402	385	0.00
7	A₁	295	283	1.83
8	A₂	1182	1131	0.00
9	A₂	1110	1062	0.00
10	A₂	770	737	0.00
11	E	3167	3031	0.00
11	E	3167	3031	0.00
12	E	3071	2939	3.93
12	E	3071	2939	3.96
13	E	1397	1337	3.44
13	E	1397	1337	3.55
14	E	1242	1189	9.42
14	E	1242	1189	9.35
15	E	1187	1136	16.50
15	E	1187	1136	16.43
16	E	793	759	2.35
16	E	793	759	2.41
17	E	753	721	28.34
17	E	753	721	28.40
18	E	675	647	1.01
18	E	675	647	1.00
19	E	283	271	1.55
19	E	283	271	1.53
20	E	181	174	0.00
20	E	181	174	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.593	0.405
C2	1.380	-0.797	0.405
C3	-1.380	-0.797	0.405
S4	1.543	0.891	-0.254
S5	0.000	-1.781	-0.254
S6	-1.543	0.891	-0.254
H7	0.000	1.518	1.502
H8	1.314	-0.759	1.502
H9	-1.314	-0.759	1.502
H10	0.000	2.655	0.133
H11	2.299	-1.327	0.133
H12	-2.299	-1.327	0.133

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7600	2.7600	1.8190	3.4386	1.8190	1.0991	2.9091	2.9091	1.0959	3.7272	3.7272
C2	2.7600		2.7600	1.8190	1.8190	3.4386	2.9091	1.0991	2.9091	3.7272	1.0959	3.7272
C3	2.7600	2.7600		3.4386	1.8190	1.8190	2.9091	2.9091	1.0991	3.7272	3.7272	1.0959
S4	1.8190	1.8190	3.4386		3.0852	3.0852	2.4201	2.4201	3.7372	2.3752	2.3752	4.4529
S5	3.4386	1.8190	1.8190	3.0852		3.0852	3.7372	2.4201	2.4201	4.4529	2.3752	2.3752
S6	1.8190	3.4386	1.8190	3.0852	3.0852		2.4201	3.7372	2.4201	2.3752	4.4529	2.3752
H7	1.0991	2.9091	2.9091	2.4201	3.7372	2.4201		2.6285	2.6285	1.7800	3.9058	3.9058
H8	2.9091	1.0991	2.9091	2.4201	2.4201	3.7372	2.6285		2.6285	3.9058	1.7800	3.9058
H9	2.9091	2.9091	1.0991	3.7372	2.4201	2.4201	2.6285	2.6285		3.9058	3.9058	1.7800
H10	1.0959	3.7272	3.7272	2.3752	4.4529	2.3752	1.7800	3.9058	3.9058		4.5983	4.5983
H11	3.7272	1.0959	3.7272	2.3752	2.3752	4.4529	3.9058	1.7800	3.9058	4.5983		4.5983
H12	3.7272	3.7272	1.0959	4.4529	2.3752	2.3752	3.9058	3.9058	1.7800	4.5983	4.5983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.689	C1	S6	C3	98.689
C2	S5	C3	98.689	S4	C1	S6	115.999
S4	C1	H7	109.580	S4	C1	H10	106.494
S4	C2	S5	115.999	S4	C2	H8	109.580
S4	C2	H11	106.494	S5	C2	H8	109.580
S5	C2	H11	106.494	S5	C3	S6	115.999
S5	C3	H9	109.580	S5	C3	H12	106.494
S6	C1	H7	109.580	S6	C1	H10	106.494
S6	C3	H9	109.580	S6	C3	H12	106.494
H7	C1	H10	108.377	H8	C2	H11	108.377
H9	C3	H12	108.377

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

using model chemistry: wB97X-D/aug-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	-0.088
2	C	-0.088
3	C	-0.088
4	S	0.389
5	S	0.389
6	S	0.389
7	H	-0.116
8	H	-0.116
9	H	-0.116
10	H	-0.185
11	H	-0.185
12	H	-0.185

	x	y	z
x	15.570	0.000	0.000
y	0.000	15.586	-0.005
z	0.000	-0.005	11.248

<r²>	275.542
(<r²>)^1/2	16.599

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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