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	hartrees
Energy at 0K	-1311.881172
Energy at 298.15K	-1311.888775
HF Energy	-1311.881172
Nuclear repulsion energy	447.549627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3071	3036	1.17
2	A₁	2974	2941	46.06
3	A₁	1380	1364	15.05
4	A₁	891	881	14.14
5	A₁	634	626	3.81
6	A₁	383	379	0.00
7	A₁	288	285	1.51
8	A₂	1151	1138	0.00
9	A₂	1075	1063	0.00
10	A₂	679	671	0.00
11	E	3073	3038	0.01
11	E	3073	3038	0.01
12	E	2982	2948	4.87
12	E	2982	2948	4.87
13	E	1366	1351	4.74
13	E	1366	1351	4.74
14	E	1210	1196	13.35
14	E	1210	1196	13.35
15	E	1156	1142	12.93
15	E	1156	1142	12.93
16	E	768	759	0.13
16	E	768	759	0.13
17	E	694	687	42.36
17	E	694	687	42.35
18	E	641	634	4.60
18	E	641	634	4.60
19	E	269	266	2.22
19	E	269	266	2.22
20	E	181	179	0.00
20	E	181	179	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.595	0.410
C2	1.381	-0.797	0.410
C3	-1.381	-0.797	0.410
S4	1.560	0.901	-0.257
S5	0.000	-1.801	-0.257
S6	-1.560	0.901	-0.257
H7	0.000	1.506	1.507
H8	1.305	-0.753	1.507
H9	-1.305	-0.753	1.507
H10	0.000	2.660	0.148
H11	2.304	-1.330	0.148
H12	-2.304	-1.330	0.148

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7626	2.7626	1.8331	3.4612	1.8331	1.1007	2.9016	2.9016	1.0967	3.7324	3.7324
C2	2.7626		2.7626	1.8331	1.8331	3.4612	2.9016	1.1007	2.9016	3.7324	1.0967	3.7324
C3	2.7626	2.7626		3.4612	1.8331	1.8331	2.9016	2.9016	1.1007	3.7324	3.7324	1.0967
S4	1.8331	1.8331	3.4612		3.1201	3.1201	2.4314	2.4314	3.7486	2.3861	2.3861	4.4798
S5	3.4612	1.8331	1.8331	3.1201		3.1201	3.7486	2.4314	2.4314	4.4798	2.3861	2.3861
S6	1.8331	3.4612	1.8331	3.1201	3.1201		2.4314	3.7486	2.4314	2.3861	4.4798	2.3861
H7	1.1007	2.9016	2.9016	2.4314	3.7486	2.4314		2.6091	2.6091	1.7822	3.8984	3.8984
H8	2.9016	1.1007	2.9016	2.4314	2.4314	3.7486	2.6091		2.6091	3.8984	1.7822	3.8984
H9	2.9016	2.9016	1.1007	3.7486	2.4314	2.4314	2.6091	2.6091		3.8984	3.8984	1.7822
H10	1.0967	3.7324	3.7324	2.3861	4.4798	2.3861	1.7822	3.8984	3.8984		4.6074	4.6074
H11	3.7324	1.0967	3.7324	2.3861	2.3861	4.4798	3.8984	1.7822	3.8984	4.6074		4.6074
H12	3.7324	3.7324	1.0967	4.4798	2.3861	2.3861	3.8984	3.8984	1.7822	4.6074	4.6074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.794	C1	S6	C3	97.794
C2	S5	C3	97.794	S4	C1	S6	116.647
S4	C1	H7	109.393	S4	C1	H10	106.330
S4	C2	S5	116.647	S4	C2	H8	109.393
S4	C2	H11	106.330	S5	C2	H8	109.393
S5	C2	H11	106.330	S5	C3	S6	116.647
S5	C3	H9	109.393	S5	C3	H12	106.330
S6	C1	H7	109.393	S6	C1	H10	106.330
S6	C3	H9	109.393	S6	C3	H12	106.330
H7	C1	H10	108.405	H8	C2	H11	108.405
H9	C3	H12	108.405

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

using model chemistry: PBEPBEultrafine/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	-0.424
2	C	-0.424
3	C	-0.424
4	S	0.059
5	S	0.059
6	S	0.059
7	H	0.174
8	H	0.174
9	H	0.174
10	H	0.191
11	H	0.191
12	H	0.191

<r²>	279.244
(<r²>)^1/2	16.711

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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