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	hartrees
Energy at 0K	-1312.406229
Energy at 298.15K	-1312.414027
HF Energy	-1312.406229
Nuclear repulsion energy	451.280442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	3024	1.30
2	A₁	3051	2938	46.12
3	A₁	1427	1374	15.58
4	A₁	922	888	23.14
5	A₁	660	636	2.48
6	A₁	398	384	0.16
7	A₁	288	277	1.76
8	A₂	1203	1158	0.00
9	A₂	1120	1079	0.00
10	A₂	737	710	0.00
11	E	3141	3025	0.05
11	E	3141	3025	0.05
12	E	3057	2944	3.98
12	E	3057	2944	3.98
13	E	1411	1359	6.58
13	E	1411	1359	6.58
14	E	1262	1215	15.17
14	E	1262	1215	15.17
15	E	1206	1161	17.18
15	E	1206	1161	17.18
16	E	790	761	0.66
16	E	790	761	0.66
17	E	735	708	36.81
17	E	735	708	36.81
18	E	667	643	3.58
18	E	667	643	3.58
19	E	280	269	1.54
19	E	280	269	1.54
20	E	180	173	0.00
20	E	180	173	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.588	0.403
C2	1.375	-0.794	0.403
C3	-1.375	-0.794	0.403
S4	1.544	0.892	-0.253
S5	0.000	-1.783	-0.253
S6	-1.544	0.892	-0.253
H7	0.000	1.524	1.495
H8	1.320	-0.762	1.495
H9	-1.320	-0.762	1.495
H10	0.000	2.643	0.128
H11	2.289	-1.322	0.128
H12	-2.289	-1.322	0.128

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7507	2.7507	1.8167	3.4347	1.8167	1.0939	2.9080	2.9080	1.0904	3.7124	3.7124
C2	2.7507		2.7507	1.8167	1.8167	3.4347	2.9080	1.0939	2.9080	3.7124	1.0904	3.7124
C3	2.7507	2.7507		3.4347	1.8167	1.8167	2.9080	2.9080	1.0939	3.7124	3.7124	1.0904
S4	1.8167	1.8167	3.4347		3.0890	3.0890	2.4165	2.4165	3.7406	2.3660	2.3660	4.4429
S5	3.4347	1.8167	1.8167	3.0890		3.0890	3.7406	2.4165	2.4165	4.4429	2.3660	2.3660
S6	1.8167	3.4347	1.8167	3.0890	3.0890		2.4165	3.7406	2.4165	2.3660	4.4429	2.3660
H7	1.0939	2.9080	2.9080	2.4165	3.7406	2.4165		2.6393	2.6393	1.7671	3.8995	3.8995
H8	2.9080	1.0939	2.9080	2.4165	2.4165	3.7406	2.6393		2.6393	3.8995	1.7671	3.8995
H9	2.9080	2.9080	1.0939	3.7406	2.4165	2.4165	2.6393	2.6393		3.8995	3.8995	1.7671
H10	1.0904	3.7124	3.7124	2.3660	4.4429	2.3660	1.7671	3.8995	3.8995		4.5782	4.5782
H11	3.7124	1.0904	3.7124	2.3660	2.3660	4.4429	3.8995	1.7671	3.8995	4.5782		4.5782
H12	3.7124	3.7124	1.0904	4.4429	2.3660	2.3660	3.8995	3.8995	1.7671	4.5782	4.5782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.412	C1	S6	C3	98.412
C2	S5	C3	98.412	S4	C1	S6	116.458
S4	C1	H7	109.741	S4	C1	H10	106.247
S4	C2	S5	116.458	S4	C2	H8	109.741
S4	C2	H11	106.247	S5	C2	H8	109.741
S5	C2	H11	106.247	S5	C3	S6	116.458
S5	C3	H9	109.741	S5	C3	H12	106.247
S6	C1	H7	109.741	S6	C1	H10	106.247
S6	C3	H9	109.741	S6	C3	H12	106.247
H7	C1	H10	107.998	H8	C2	H11	107.998
H9	C3	H12	107.998

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

using model chemistry: B3PW91/6-311G**

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	-0.561
2	C	-0.561
3	C	-0.561
4	S	0.158
5	S	0.158
6	S	0.158
7	H	0.194
8	H	0.194
9	H	0.194
10	H	0.209
11	H	0.209
12	H	0.209

	x	y	z
x	13.868	0.000	0.000
y	0.000	13.868	-0.000
z	0.000	-0.000	8.757

<r²>	275.506
(<r²>)^1/2	16.598

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

using model chemistry: B3PW91/6-311G**

States and conformations

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