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	hartrees
Energy at 0K	-1312.638788
Energy at 298.15K	-1312.646527
HF Energy	-1312.638788
Nuclear repulsion energy	449.754313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3124	3020	1.85
2	A₁	3041	2940	39.28
3	A₁	1439	1391	9.96
4	A₁	918	888	10.35
5	A₁	643	622	3.11
6	A₁	394	381	0.01
7	A₁	287	277	2.08
8	A₂	1190	1150	0.00
9	A₂	1110	1073	0.00
10	A₂	714	691	0.00
11	E	3125	3021	0.00
11	E	3125	3021	0.00
12	E	3046	2945	5.12
12	E	3046	2945	5.12
13	E	1426	1379	2.73
13	E	1426	1379	2.73
14	E	1245	1203	13.20
14	E	1245	1203	13.20
15	E	1190	1151	13.98
15	E	1190	1151	13.98
16	E	796	769	0.01
16	E	796	769	0.01
17	E	713	690	30.98
17	E	713	690	30.98
18	E	651	629	3.30
18	E	651	629	3.30
19	E	279	270	1.66
19	E	279	270	1.66
20	E	177	171	0.00
20	E	177	171	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.600	0.401
C2	1.386	-0.800	0.401
C3	-1.386	-0.800	0.401
S4	1.550	0.895	-0.251
S5	0.000	-1.789	-0.251
S6	-1.550	0.895	-0.251
H7	0.000	1.540	1.490
H8	1.333	-0.770	1.490
H9	-1.333	-0.770	1.490
H10	0.000	2.649	0.115
H11	2.294	-1.324	0.115
H12	-2.294	-1.324	0.115

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7717	2.7717	1.8233	3.4518	1.8233	1.0900	2.9292	2.9292	1.0870	3.7281	3.7281
C2	2.7717		2.7717	1.8233	1.8233	3.4518	2.9292	1.0900	2.9292	3.7281	1.0870	3.7281
C3	2.7717	2.7717		3.4518	1.8233	1.8233	2.9292	2.9292	1.0900	3.7281	3.7281	1.0870
S4	1.8233	1.8233	3.4518		3.0993	3.0993	2.4180	2.4180	3.7566	2.3691	2.3691	4.4534
S5	3.4518	1.8233	1.8233	3.0993		3.0993	3.7566	2.4180	2.4180	4.4534	2.3691	2.3691
S6	1.8233	3.4518	1.8233	3.0993	3.0993		2.4180	3.7566	2.4180	2.3691	4.4534	2.3691
H7	1.0900	2.9292	2.9292	2.4180	3.7566	2.4180		2.6669	2.6669	1.7662	3.9186	3.9186
H8	2.9292	1.0900	2.9292	2.4180	2.4180	3.7566	2.6669		2.6669	3.9186	1.7662	3.9186
H9	2.9292	2.9292	1.0900	3.7566	2.4180	2.4180	2.6669	2.6669		3.9186	3.9186	1.7662
H10	1.0870	3.7281	3.7281	2.3691	4.4534	2.3691	1.7662	3.9186	3.9186		4.5881	4.5881
H11	3.7281	1.0870	3.7281	2.3691	2.3691	4.4534	3.9186	1.7662	3.9186	4.5881		4.5881
H12	3.7281	3.7281	1.0870	4.4534	2.3691	2.3691	3.9186	3.9186	1.7662	4.5881	4.5881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.941	C1	S6	C3	98.941
C2	S5	C3	98.941	S4	C1	S6	116.403
S4	C1	H7	109.611	S4	C1	H10	106.211
S4	C2	S5	116.403	S4	C2	H8	109.611
S4	C2	H11	106.211	S5	C2	H8	109.611
S5	C2	H11	106.211	S5	C3	S6	116.403
S5	C3	H9	109.611	S5	C3	H12	106.211
S6	C1	H7	109.611	S6	C1	H10	106.211
S6	C3	H9	109.611	S6	C3	H12	106.211
H7	C1	H10	108.444	H8	C2	H11	108.444
H9	C3	H12	108.444

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

using model chemistry: B3LYPultrafine/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	-0.219
2	C	-0.219
3	C	-0.219
4	S	-0.027
5	S	-0.027
6	S	-0.027
7	H	0.119
8	H	0.119
9	H	0.119
10	H	0.128
11	H	0.128
12	H	0.128

	x	y	z
x	14.680	0.000	0.000
y	0.000	14.681	-0.000
z	0.000	-0.000	9.613

<r²>	277.104
(<r²>)^1/2	16.646

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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