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	hartrees
Energy at 0K	-1312.495857
Energy at 298.15K	-1312.503434
HF Energy	-1312.495857
Nuclear repulsion energy	447.339319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3088	3088	2.90
2	A₁	2984	2984	45.85
3	A₁	1375	1375	9.07
4	A₁	889	889	8.00
5	A₁	629	629	2.25
6	A₁	384	384	0.03
7	A₁	291	291	1.19
8	A₂	1138	1138	0.00
9	A₂	1071	1071	0.00
10	A₂	671	671	0.00
11	E	3090	3090	0.59
11	E	3090	3090	0.59
12	E	2989	2989	6.68
12	E	2989	2989	6.69
13	E	1357	1357	1.81
13	E	1357	1357	1.80
14	E	1198	1198	14.64
14	E	1198	1198	14.62
15	E	1150	1150	14.54
15	E	1150	1150	14.52
16	E	768	768	0.10
16	E	768	768	0.10
17	E	686	686	42.58
17	E	686	686	42.54
18	E	633	633	5.48
18	E	633	633	5.45
19	E	270	270	2.15
19	E	270	270	2.15
20	E	176	176	0.01
20	E	176	176	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.600	0.413
C2	1.386	-0.800	0.413
C3	-1.386	-0.800	0.413
S4	1.557	0.899	-0.259
S5	0.000	-1.798	-0.259
S6	-1.557	0.899	-0.259
H7	0.000	1.500	1.512
H8	1.299	-0.750	1.512
H9	-1.299	-0.750	1.512
H10	0.000	2.668	0.154
H11	2.311	-1.334	0.154
H12	-2.311	-1.334	0.154

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7711	2.7711	1.8353	3.4640	1.8353	1.1033	2.9015	2.9015	1.0994	3.7436	3.7436
C2	2.7711		2.7711	1.8353	1.8353	3.4640	2.9015	1.1033	2.9015	3.7436	1.0994	3.7436
C3	2.7711	2.7711		3.4640	1.8353	1.8353	2.9015	2.9015	1.1033	3.7436	3.7436	1.0994
S4	1.8353	1.8353	3.4640		3.1146	3.1146	2.4339	2.4339	3.7441	2.3927	2.3927	4.4854
S5	3.4640	1.8353	1.8353	3.1146		3.1146	3.7441	2.4339	2.4339	4.4854	2.3927	2.3927
S6	1.8353	3.4640	1.8353	3.1146	3.1146		2.4339	3.7441	2.4339	2.3927	4.4854	2.3927
H7	1.1033	2.9015	2.9015	2.4339	3.7441	2.4339		2.5989	2.5989	1.7914	3.9012	3.9012
H8	2.9015	1.1033	2.9015	2.4339	2.4339	3.7441	2.5989		2.5989	3.9012	1.7914	3.9012
H9	2.9015	2.9015	1.1033	3.7441	2.4339	2.4339	2.5989	2.5989		3.9012	3.9012	1.7914
H10	1.0994	3.7436	3.7436	2.3927	4.4854	2.3927	1.7914	3.9012	3.9012		4.6214	4.6214
H11	3.7436	1.0994	3.7436	2.3927	2.3927	4.4854	3.9012	1.7914	3.9012	4.6214		4.6214
H12	3.7436	3.7436	1.0994	4.4854	2.3927	2.3927	3.9012	3.9012	1.7914	4.6214	4.6214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.038	C1	S6	C3	98.038
C2	S5	C3	98.038	S4	C1	S6	116.103
S4	C1	H7	109.297	S4	C1	H10	106.528
S4	C2	S5	116.103	S4	C2	H8	109.297
S4	C2	H11	106.528	S5	C2	H8	109.297
S5	C2	H11	106.528	S5	C3	S6	116.103
S5	C3	H9	109.297	S5	C3	H12	106.528
S6	C1	H7	109.297	S6	C1	H10	106.528
S6	C3	H9	109.297	S6	C3	H12	106.528
H7	C1	H10	108.832	H8	C2	H11	108.832
H9	C3	H12	108.832

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

using model chemistry: B97D3/aug-cc-pVDZ

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	0.040
2	C	0.040
3	C	0.040
4	S	0.325
5	S	0.325
6	S	0.325
7	H	-0.121
8	H	-0.121
9	H	-0.121
10	H	-0.244
11	H	-0.244
12	H	-0.244

	x	y	z
x	16.673	0.000	0.000
y	0.000	16.676	-0.002
z	0.000	-0.002	11.824

<r²>	279.339
(<r²>)^1/2	16.713

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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