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	hartrees
Energy at 0K	-1297.891157
Energy at 298.15K	-1297.898977
HF Energy	-1297.891157
Nuclear repulsion energy	446.350576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3419	3051	5.18
2	A₁	3280	2927	24.13
3	A₁	1641	1465	3.84
4	A₁	1001	894	10.72
5	A₁	733	654	4.24
6	A₁	439	392	0.62
7	A₁	312	279	1.78
8	A₂	1335	1191	0.00
9	A₂	1258	1123	0.00
10	A₂	861	769	0.00
11	E	3418	3050	0.01
11	E	3418	3050	0.01
12	E	3284	2930	4.04
12	E	3284	2930	4.04
13	E	1635	1459	0.05
13	E	1635	1459	0.05
14	E	1404	1253	20.96
14	E	1404	1253	20.96
15	E	1322	1179	10.13
15	E	1322	1179	10.13
16	E	896	800	3.08
16	E	896	800	3.08
17	E	856	764	16.69
17	E	856	764	16.69
18	E	751	670	0.10
18	E	751	670	0.10
19	E	308	275	0.25
19	E	308	275	0.25
20	E	194	173	0.08
20	E	194	173	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.585	0.415
C2	1.373	-0.793	0.415
C3	-1.373	-0.793	0.415
S4	1.568	0.905	-0.262
S5	0.000	-1.810	-0.262
S6	-1.568	0.905	-0.262
H7	0.000	1.483	1.518
H8	1.284	-0.741	1.518
H9	-1.284	-0.741	1.518
H10	0.000	2.665	0.188
H11	2.308	-1.332	0.188
H12	-2.308	-1.332	0.188

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7456	2.7456	1.8381	3.4622	1.8381	1.1074	2.8772	2.8772	1.1030	3.7267	3.7267
C2	2.7456		2.7456	1.8381	1.8381	3.4622	2.8772	1.1074	2.8772	3.7267	1.1030	3.7267
C3	2.7456	2.7456		3.4622	1.8381	1.8381	2.8772	2.8772	1.1074	3.7267	3.7267	1.1030
S4	1.8381	1.8381	3.4622		3.1352	3.1352	2.4412	2.4412	3.7432	2.3993	2.3993	4.4974
S5	3.4622	1.8381	1.8381	3.1352		3.1352	3.7432	2.4412	2.4412	4.4974	2.3993	2.3993
S6	1.8381	3.4622	1.8381	3.1352	3.1352		2.4412	3.7432	2.4412	2.3993	4.4974	2.3993
H7	1.1074	2.8772	2.8772	2.4412	3.7432	2.4412		2.5684	2.5684	1.7786	3.8752	3.8752
H8	2.8772	1.1074	2.8772	2.4412	2.4412	3.7432	2.5684		2.5684	3.8752	1.7786	3.8752
H9	2.8772	2.8772	1.1074	3.7432	2.4412	2.4412	2.5684	2.5684		3.8752	3.8752	1.7786
H10	1.1030	3.7267	3.7267	2.3993	4.4974	2.3993	1.7786	3.8752	3.8752		4.6153	4.6153
H11	3.7267	1.1030	3.7267	2.3993	2.3993	4.4974	3.8752	1.7786	3.8752	4.6153		4.6153
H12	3.7267	3.7267	1.1030	4.4974	2.3993	2.3993	3.8752	3.8752	1.7786	4.6153	4.6153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	96.641	C1	S6	C3	96.641
C2	S5	C3	96.641	S4	C1	S6	117.044
S4	C1	H7	109.430	S4	C1	H10	106.647
S4	C2	S5	117.044	S4	C2	H8	109.430
S4	C2	H11	106.647	S5	C2	H8	109.431
S5	C2	H11	106.647	S5	C3	S6	117.044
S5	C3	H9	109.431	S5	C3	H12	106.647
S6	C1	H7	109.430	S6	C1	H10	106.647
S6	C3	H9	109.430	S6	C3	H12	106.647
H7	C1	H10	107.154	H8	C2	H11	107.154
H9	C3	H12	107.154

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

using model chemistry: B3LYP/STO-3G

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	-0.306
2	C	-0.306
3	C	-0.306
4	S	0.151
5	S	0.151
6	S	0.151
7	H	0.072
8	H	0.072
9	H	0.072
10	H	0.083
11	H	0.083
12	H	0.083

<r²>	276.261
(<r²>)^1/2	16.621

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

using model chemistry: B3LYP/STO-3G

States and conformations

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