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	hartrees
Energy at 0K	-1312.582361
Energy at 298.15K	-1312.590197
HF Energy	-1312.582361
Nuclear repulsion energy	451.564812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3164	3018	1.00
2	A₁	3073	2932	39.04
3	A₁	1436	1370	13.94
4	A₁	927	885	15.83
5	A₁	665	635	4.55
6	A₁	399	381	0.00
7	A₁	290	277	2.12
8	A₂	1206	1150	0.00
9	A₂	1122	1070	0.00
10	A₂	755	720	0.00
11	E	3165	3020	0.03
11	E	3165	3020	0.03
12	E	3079	2938	4.26
12	E	3079	2938	4.26
13	E	1421	1356	5.05
13	E	1421	1356	5.06
14	E	1265	1207	13.70
14	E	1265	1207	13.70
15	E	1206	1150	14.11
15	E	1206	1150	14.11
16	E	798	761	1.09
16	E	798	761	1.09
17	E	748	714	33.67
17	E	748	714	33.67
18	E	675	644	1.77
18	E	675	644	1.77
19	E	278	265	1.61
19	E	278	265	1.61
20	E	180	172	0.00
20	E	180	172	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.586	0.404
C2	1.374	-0.793	0.404
C3	-1.374	-0.793	0.404
S4	1.544	0.891	-0.253
S5	0.000	-1.783	-0.253
S6	-1.544	0.891	-0.253
H7	0.000	1.514	1.492
H8	1.311	-0.757	1.492
H9	-1.311	-0.757	1.492
H10	0.000	2.641	0.134
H11	2.287	-1.320	0.134
H12	-2.287	-1.320	0.134

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7478	2.7478	1.8161	3.4328	1.8161	1.0912	2.8977	2.8977	1.0880	3.7082	3.7082
C2	2.7478		2.7478	1.8161	1.8161	3.4328	2.8977	1.0912	2.8977	3.7082	1.0880	3.7082
C3	2.7478	2.7478		3.4328	1.8161	1.8161	2.8977	2.8977	1.0912	3.7082	3.7082	1.0880
S4	1.8161	1.8161	3.4328		3.0882	3.0882	2.4121	2.4121	3.7305	2.3651	2.3651	4.4404
S5	3.4328	1.8161	1.8161	3.0882		3.0882	3.7305	2.4121	2.4121	4.4404	2.3651	2.3651
S6	1.8161	3.4328	1.8161	3.0882	3.0882		2.4121	3.7305	2.4121	2.3651	4.4404	2.3651
H7	1.0912	2.8977	2.8977	2.4121	3.7305	2.4121		2.6224	2.6224	1.7645	3.8868	3.8868
H8	2.8977	1.0912	2.8977	2.4121	2.4121	3.7305	2.6224		2.6224	3.8868	1.7645	3.8868
H9	2.8977	2.8977	1.0912	3.7305	2.4121	2.4121	2.6224	2.6224		3.8868	3.8868	1.7645
H10	1.0880	3.7082	3.7082	2.3651	4.4404	2.3651	1.7645	3.8868	3.8868		4.5736	4.5736
H11	3.7082	1.0880	3.7082	2.3651	2.3651	4.4404	3.8868	1.7645	3.8868	4.5736		4.5736
H12	3.7082	3.7082	1.0880	4.4404	2.3651	2.3651	3.8868	3.8868	1.7645	4.5736	4.5736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.312	C1	S6	C3	98.312
C2	S5	C3	98.312	S4	C1	S6	116.470
S4	C1	H7	109.594	S4	C1	H10	106.336
S4	C2	S5	116.470	S4	C2	H8	109.594
S4	C2	H11	106.336	S5	C2	H8	109.594
S5	C2	H11	106.336	S5	C3	S6	116.470
S5	C3	H9	109.594	S5	C3	H12	106.336
S6	C1	H7	109.594	S6	C1	H10	106.336
S6	C3	H9	109.594	S6	C3	H12	106.336
H7	C1	H10	108.133	H8	C2	H11	108.133
H9	C3	H12	108.133

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

using model chemistry: mPW1PW91/TZVP

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	-0.392
2	C	-0.392
3	C	-0.392
4	S	0.035
5	S	0.035
6	S	0.035
7	H	0.170
8	H	0.170
9	H	0.170
10	H	0.187
11	H	0.187
12	H	0.187

	x	y	z
x	13.914	0.000	0.000
y	0.000	13.913	-0.000
z	0.000	-0.000	9.146

<r²>	274.797
(<r²>)^1/2	16.577

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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