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	hartrees
Energy at 0K	-1312.561190
Energy at 298.15K	-1312.568813
HF Energy	-1312.561190
Nuclear repulsion energy	450.896214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3071	3031	1.99
2	A₁	2975	2936	42.58
3	A₁	1405	1387	10.01
4	A₁	900	888	8.72
5	A₁	633	625	2.02
6	A₁	388	383	0.04
7	A₁	294	290	1.24
8	A₂	1159	1144	0.00
9	A₂	1086	1072	0.00
10	A₂	675	667	0.00
11	E	3073	3033	0.16
11	E	3073	3033	0.17
12	E	2981	2942	6.38
12	E	2981	2942	6.39
13	E	1390	1372	2.56
13	E	1390	1372	2.56
14	E	1215	1200	14.30
14	E	1215	1200	14.33
15	E	1166	1151	12.74
15	E	1166	1151	12.76
16	E	777	767	0.00
16	E	777	767	0.00
17	E	689	680	35.35
17	E	689	680	35.32
18	E	636	628	6.34
18	E	636	628	6.32
19	E	274	270	2.10
19	E	274	270	2.10
20	E	178	176	0.01
20	E	178	176	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.589	0.406
C2	1.376	-0.794	0.406
C3	-1.376	-0.794	0.406
S4	1.546	0.892	-0.255
S5	0.000	-1.785	-0.255
S6	-1.546	0.892	-0.255
H7	0.000	1.502	1.498
H8	1.300	-0.751	1.498
H9	-1.300	-0.751	1.498
H10	0.000	2.648	0.141
H11	2.293	-1.324	0.141
H12	-2.293	-1.324	0.141

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7521	2.7521	1.8193	3.4376	1.8193	1.0955	2.8909	2.8909	1.0915	3.7166	3.7166
C2	2.7521		2.7521	1.8193	1.8193	3.4376	2.8909	1.0955	2.8909	3.7166	1.0915	3.7166
C3	2.7521	2.7521		3.4376	1.8193	1.8193	2.8909	2.8909	1.0955	3.7166	3.7166	1.0915
S4	1.8193	1.8193	3.4376		3.0913	3.0913	2.4145	2.4145	3.7242	2.3722	2.3722	4.4503
S5	3.4376	1.8193	1.8193	3.0913		3.0913	3.7242	2.4145	2.4145	4.4503	2.3722	2.3722
S6	1.8193	3.4376	1.8193	3.0913	3.0913		2.4145	3.7242	2.4145	2.3722	4.4503	2.3722
H7	1.0955	2.8909	2.8909	2.4145	3.7242	2.4145		2.6007	2.6007	1.7760	3.8835	3.8835
H8	2.8909	1.0955	2.8909	2.4145	2.4145	3.7242	2.6007		2.6007	3.8835	1.7760	3.8835
H9	2.8909	2.8909	1.0955	3.7242	2.4145	2.4145	2.6007	2.6007		3.8835	3.8835	1.7760
H10	1.0915	3.7166	3.7166	2.3722	4.4503	2.3722	1.7760	3.8835	3.8835		4.5863	4.5863
H11	3.7166	1.0915	3.7166	2.3722	2.3722	4.4503	3.8835	1.7760	3.8835	4.5863		4.5863
H12	3.7166	3.7166	1.0915	4.4503	2.3722	2.3722	3.8835	3.8835	1.7760	4.5863	4.5863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.464	C1	S6	C3	98.464
C2	S5	C3	98.464	S4	C1	S6	116.305
S4	C1	H7	109.648	S4	C1	H10	106.228
S4	C2	S5	116.305	S4	C2	H8	109.648
S4	C2	H11	106.228	S5	C2	H8	109.648
S5	C2	H11	106.228	S5	C3	S6	116.305
S5	C3	H9	109.648	S5	C3	H12	106.228
S6	C1	H7	109.648	S6	C1	H10	106.228
S6	C3	H9	109.648	S6	C3	H12	106.228
H7	C1	H10	108.437	H8	C2	H11	108.437
H9	C3	H12	108.437

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.125
2	C	-0.125
3	C	-0.125
4	S	-0.210
5	S	-0.210
6	S	-0.210
7	H	0.189
8	H	0.189
9	H	0.189
10	H	0.146
11	H	0.146
12	H	0.146

	x	y	z
x	16.400	0.000	0.000
y	0.000	16.404	-0.003
z	0.000	-0.003	11.708

<r²>	275.588
(<r²>)^1/2	16.601

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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