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	hartrees
Energy at 0K	-1305.828087
Energy at 298.15K	-1305.835247
HF Energy	-1305.828087
Nuclear repulsion energy	431.210844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	3103	1.64
2	A₁	3026	3009	35.39
3	A₁	1450	1442	15.50
4	A₁	884	879	15.82
5	A₁	568	565	5.90
6	A₁	360	358	0.01
7	A₁	260	258	2.07
8	A₂	1165	1159	0.00
9	A₂	1087	1081	0.00
10	A₂	571	568	0.00
11	E	3121	3103	0.12
11	E	3121	3103	0.12
12	E	3031	3014	3.08
12	E	3031	3014	3.09
13	E	1433	1425	3.68
13	E	1433	1425	3.68
14	E	1220	1213	14.69
14	E	1220	1213	14.69
15	E	1160	1154	20.19
15	E	1160	1154	20.19
16	E	777	773	0.09
16	E	777	773	0.09
17	E	613	610	57.91
17	E	613	610	57.92
18	E	570	567	7.62
18	E	570	567	7.62
19	E	249	248	2.14
19	E	249	248	2.14
20	E	159	158	0.00
20	E	159	158	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.659	0.452
C2	1.437	-0.830	0.452
C3	-1.437	-0.830	0.452
S4	1.618	0.934	-0.278
S5	0.000	-1.868	-0.278
S6	-1.618	0.934	-0.278
H7	0.000	1.516	1.541
H8	1.313	-0.758	1.541
H9	-1.313	-0.758	1.541
H10	0.000	2.725	0.198
H11	2.360	-1.362	0.198
H12	-2.360	-1.362	0.198

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8739	2.8739	1.9175	3.6022	1.9175	1.0980	2.9588	2.9588	1.0952	3.8421	3.8421
C2	2.8739		2.8739	1.9175	1.9175	3.6022	2.9588	1.0980	2.9588	3.8421	1.0952	3.8421
C3	2.8739	2.8739		3.6022	1.9175	1.9175	2.9588	2.9588	1.0980	3.8421	3.8421	1.0952
S4	1.9175	1.9175	3.6022		3.2357	3.2357	2.5031	2.5031	3.8424	2.4597	2.4597	4.6173
S5	3.6022	1.9175	1.9175	3.2357		3.2357	3.8424	2.5031	2.5031	4.6173	2.4597	2.4597
S6	1.9175	3.6022	1.9175	3.2357	3.2357		2.5031	3.8424	2.5031	2.4597	4.6173	2.4597
H7	1.0980	2.9588	2.9588	2.5031	3.8424	2.5031		2.6266	2.6266	1.8063	3.9570	3.9570
H8	2.9588	1.0980	2.9588	2.5031	2.5031	3.8424	2.6266		2.6266	3.9570	1.8063	3.9570
H9	2.9588	2.9588	1.0980	3.8424	2.5031	2.5031	2.6266	2.6266		3.9570	3.9570	1.8063
H10	1.0952	3.8421	3.8421	2.4597	4.6173	2.4597	1.8063	3.9570	3.9570		4.7191	4.7191
H11	3.8421	1.0952	3.8421	2.4597	2.4597	4.6173	3.9570	1.8063	3.9570	4.7191		4.7191
H12	3.8421	3.8421	1.0952	4.6173	2.4597	2.4597	3.9570	3.9570	1.8063	4.7191	4.7191

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.078	C1	S6	C3	97.078
C2	S5	C3	97.078	S4	C1	S6	115.077
S4	C1	H7	109.174	S4	C1	H10	106.229
S4	C2	S5	115.077	S4	C2	H8	109.174
S4	C2	H11	106.229	S5	C2	H8	109.174
S5	C2	H11	106.229	S5	C3	S6	115.077
S5	C3	H9	109.174	S5	C3	H12	106.229
S6	C1	H7	109.174	S6	C1	H10	106.229
S6	C3	H9	109.174	S6	C3	H12	106.229
H7	C1	H10	110.892	H8	C2	H11	110.892
H9	C3	H12	110.892

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

using model chemistry: BLYP/3-21G

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	-0.786
2	C	-0.786
3	C	-0.786
4	S	0.290
5	S	0.290
6	S	0.290
7	H	0.238
8	H	0.238
9	H	0.238
10	H	0.258
11	H	0.258
12	H	0.258

	x	y	z
x	13.525	0.000	0.000
y	0.000	13.525	-0.000
z	0.000	-0.000	7.557

<r²>	297.981
(<r²>)^1/2	17.262

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

using model chemistry: BLYP/3-21G

States and conformations

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