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	hartrees
Energy at 0K	-1312.447648
Energy at 298.15K	-1312.455421
HF Energy	-1312.447648
Nuclear repulsion energy	452.539971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	3012	1.36
2	A₁	3045	2928	36.15
3	A₁	1427	1372	11.94
4	A₁	915	880	10.63
5	A₁	659	634	3.29
6	A₁	395	380	0.00
7	A₁	283	272	2.20
8	A₂	1181	1136	0.00
9	A₂	1105	1063	0.00
10	A₂	744	715	0.00
11	E	3134	3014	0.11
11	E	3134	3014	0.11
12	E	3051	2934	4.60
12	E	3051	2934	4.60
13	E	1414	1359	3.60
13	E	1414	1359	3.60
14	E	1239	1191	10.64
14	E	1239	1191	10.64
15	E	1187	1142	14.54
15	E	1187	1142	14.54
16	E	790	759	0.37
16	E	790	759	0.37
17	E	739	710	29.99
17	E	739	710	30.00
18	E	669	643	2.59
18	E	669	643	2.59
19	E	277	266	1.77
19	E	277	266	1.77
20	E	175	169	0.00
20	E	175	169	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.589	0.400
C2	1.376	-0.794	0.400
C3	-1.376	-0.794	0.400
S4	1.538	0.888	-0.250
S5	0.000	-1.776	-0.250
S6	-1.538	0.888	-0.250
H7	0.000	1.529	1.490
H8	1.324	-0.765	1.490
H9	-1.324	-0.765	1.490
H10	0.000	2.640	0.116
H11	2.286	-1.320	0.116
H12	-2.286	-1.320	0.116

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7519	2.7519	1.8113	3.4275	1.8113	1.0919	2.9123	2.9123	1.0887	3.7105	3.7105
C2	2.7519		2.7519	1.8113	1.8113	3.4275	2.9123	1.0919	2.9123	3.7105	1.0887	3.7105
C3	2.7519	2.7519		3.4275	1.8113	1.8113	2.9123	2.9123	1.0919	3.7105	3.7105	1.0887
S4	1.8113	1.8113	3.4275		3.0768	3.0768	2.4101	2.4101	3.7361	2.3599	2.3599	4.4314
S5	3.4275	1.8113	1.8113	3.0768		3.0768	3.7361	2.4101	2.4101	4.4314	2.3599	2.3599
S6	1.8113	3.4275	1.8113	3.0768	3.0768		2.4101	3.7361	2.4101	2.3599	4.4314	2.3599
H7	1.0919	2.9123	2.9123	2.4101	3.7361	2.4101		2.6489	2.6489	1.7670	3.9030	3.9030
H8	2.9123	1.0919	2.9123	2.4101	2.4101	3.7361	2.6489		2.6489	3.9030	1.7670	3.9030
H9	2.9123	2.9123	1.0919	3.7361	2.4101	2.4101	2.6489	2.6489		3.9030	3.9030	1.7670
H10	1.0887	3.7105	3.7105	2.3599	4.4314	2.3599	1.7670	3.9030	3.9030		4.5722	4.5722
H11	3.7105	1.0887	3.7105	2.3599	2.3599	4.4314	3.9030	1.7670	3.9030	4.5722		4.5722
H12	3.7105	3.7105	1.0887	4.4314	2.3599	2.3599	3.9030	3.9030	1.7670	4.5722	4.5722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.864	C1	S6	C3	98.864
C2	S5	C3	98.864	S4	C1	S6	116.279
S4	C1	H7	109.730	S4	C1	H10	106.235
S4	C2	S5	116.278	S4	C2	H8	109.730
S4	C2	H11	106.235	S5	C2	H8	109.730
S5	C2	H11	106.235	S5	C3	S6	116.278
S5	C3	H9	109.730	S5	C3	H12	106.235
S6	C1	H7	109.730	S6	C1	H10	106.235
S6	C3	H9	109.730	S6	C3	H12	106.235
H7	C1	H10	108.260	H8	C2	H11	108.260
H9	C3	H12	108.260

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

using model chemistry: B3PW91/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	-0.204
2	C	-0.204
3	C	-0.204
4	S	-0.041
5	S	-0.041
6	S	-0.041
7	H	0.121
8	H	0.121
9	H	0.121
10	H	0.124
11	H	0.124
12	H	0.124

	x	y	z
x	14.518	0.000	0.000
y	0.000	14.519	-0.000
z	0.000	-0.000	9.574

<r²>	273.611
(<r²>)^1/2	16.541

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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