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	hartrees
Energy at 0K	-1311.991492
Energy at 298.15K	-1311.999357
HF Energy	-1311.991492
Nuclear repulsion energy	452.729667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3026	1.03
2	A₁	3062	2938	44.05
3	A₁	1427	1369	17.38
4	A₁	927	889	23.36
5	A₁	671	644	2.67
6	A₁	402	386	0.13
7	A₁	292	280	1.78
8	A₂	1207	1158	0.00
9	A₂	1125	1079	0.00
10	A₂	759	728	0.00
11	E	3155	3027	0.17
11	E	3155	3027	0.17
12	E	3068	2944	3.24
12	E	3068	2944	3.24
13	E	1411	1354	7.25
13	E	1411	1354	7.25
14	E	1266	1215	13.88
14	E	1266	1215	13.88
15	E	1212	1162	17.40
15	E	1212	1162	17.41
16	E	794	761	1.96
16	E	794	761	1.96
17	E	752	721	34.05
17	E	752	721	34.05
18	E	679	652	2.89
18	E	679	652	2.88
19	E	282	270	1.51
19	E	282	270	1.51
20	E	182	175	0.01
20	E	182	175	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.582	0.403
C2	1.370	-0.791	0.403
C3	-1.370	-0.791	0.403
S4	1.539	0.889	-0.253
S5	0.000	-1.777	-0.253
S6	-1.539	0.889	-0.253
H7	0.000	1.512	1.495
H8	1.310	-0.756	1.495
H9	-1.310	-0.756	1.495
H10	0.000	2.638	0.133
H11	2.285	-1.319	0.133
H12	-2.285	-1.319	0.133

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7394	2.7394	1.8107	3.4221	1.8107	1.0943	2.8936	2.8936	1.0905	3.7023	3.7023
C2	2.7394		2.7394	1.8107	1.8107	3.4221	2.8936	1.0943	2.8936	3.7023	1.0905	3.7023
C3	2.7394	2.7394		3.4221	1.8107	1.8107	2.8936	2.8936	1.0943	3.7023	3.7023	1.0905
S4	1.8107	1.8107	3.4221		3.0782	3.0782	2.4108	2.4108	3.7249	2.3619	2.3619	4.4322
S5	3.4221	1.8107	1.8107	3.0782		3.0782	3.7249	2.4108	2.4108	4.4322	2.3619	2.3619
S6	1.8107	3.4221	1.8107	3.0782	3.0782		2.4108	3.7249	2.4108	2.3619	4.4322	2.3619
H7	1.0943	2.8936	2.8936	2.4108	3.7249	2.4108		2.6193	2.6193	1.7671	3.8848	3.8848
H8	2.8936	1.0943	2.8936	2.4108	2.4108	3.7249	2.6193		2.6193	3.8848	1.7671	3.8848
H9	2.8936	2.8936	1.0943	3.7249	2.4108	2.4108	2.6193	2.6193		3.8848	3.8848	1.7671
H10	1.0905	3.7023	3.7023	2.3619	4.4322	2.3619	1.7671	3.8848	3.8848		4.5695	4.5695
H11	3.7023	1.0905	3.7023	2.3619	2.3619	4.4322	3.8848	1.7671	3.8848	4.5695		4.5695
H12	3.7023	3.7023	1.0905	4.4322	2.3619	2.3619	3.8848	3.8848	1.7671	4.5695	4.5695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.302	C1	S6	C3	98.302
C2	S5	C3	98.302	S4	C1	S6	116.419
S4	C1	H7	109.698	S4	C1	H10	106.333
S4	C2	S5	116.419	S4	C2	H8	109.698
S4	C2	H11	106.333	S5	C2	H8	109.698
S5	C2	H11	106.333	S5	C3	S6	116.419
S5	C3	H9	109.698	S5	C3	H12	106.333
S6	C1	H7	109.698	S6	C1	H10	106.333
S6	C3	H9	109.698	S6	C3	H12	106.333
H7	C1	H10	107.960	H8	C2	H11	107.960
H9	C3	H12	107.960

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

using model chemistry: PBE1PBE/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	-0.570
2	C	-0.570
3	C	-0.570
4	S	0.162
5	S	0.162
6	S	0.162
7	H	0.196
8	H	0.196
9	H	0.196
10	H	0.211
11	H	0.211
12	H	0.211

	x	y	z
x	13.745	0.000	0.000
y	0.000	13.745	-0.000
z	0.000	-0.000	8.752

<r²>	273.976
(<r²>)^1/2	16.552

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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