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	hartrees
Energy at 0K	-1312.668393
Energy at 298.15K	-1312.676126
HF Energy	-1312.668393
Nuclear repulsion energy	455.448654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3023	0.73
2	A₁	3058	2931	32.89
3	A₁	1422	1363	14.06
4	A₁	912	874	8.96
5	A₁	669	641	2.73
6	A₁	387	370	0.07
7	A₁	265	254	1.08
8	A₂	1180	1131	0.00
9	A₂	1107	1061	0.00
10	A₂	763	731	0.00
11	E	3156	3025	0.07
11	E	3156	3025	0.06
12	E	3068	2941	3.36
12	E	3068	2941	3.40
13	E	1411	1353	3.35
13	E	1411	1353	3.36
14	E	1238	1187	9.97
14	E	1238	1187	9.92
15	E	1188	1138	15.07
15	E	1188	1138	15.10
16	E	786	754	2.63
16	E	786	754	2.55
17	E	753	721	28.20
17	E	753	721	28.26
18	E	678	650	2.11
18	E	678	650	2.06
19	E	268	257	1.63
19	E	268	257	1.63
20	E	170	163	0.05
20	E	170	163	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.571	0.406
C2	1.361	-0.786	0.406
C3	-1.361	-0.786	0.406
S4	1.528	0.882	-0.255
S5	0.000	-1.765	-0.255
S6	-1.528	0.882	-0.255
H7	0.000	1.479	1.491
H8	1.281	-0.739	1.491
H9	-1.281	-0.739	1.491
H10	0.000	2.627	0.153
H11	2.275	-1.313	0.153
H12	-2.275	-1.313	0.153

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7215	2.7215	1.8018	3.4007	1.8018	1.0891	2.8560	2.8560	1.0854	3.6824	3.6824
C2	2.7215		2.7215	1.8018	1.8018	3.4007	2.8560	1.0891	2.8560	3.6824	1.0854	3.6824
C3	2.7215	2.7215		3.4007	1.8018	1.8018	2.8560	2.8560	1.0891	3.6824	3.6824	1.0854
S4	1.8018	1.8018	3.4007		3.0564	3.0565	2.3956	2.3956	3.6834	2.3547	2.3547	4.4102
S5	3.4007	1.8018	1.8018	3.0564		3.0564	3.6834	2.3956	2.3956	4.4102	2.3547	2.3547
S6	1.8018	3.4007	1.8018	3.0565	3.0564		2.3956	3.6834	2.3956	2.3547	4.4102	2.3547
H7	1.0891	2.8560	2.8560	2.3956	3.6834	2.3956		2.5614	2.5614	1.7631	3.8421	3.8421
H8	2.8560	1.0891	2.8560	2.3956	2.3956	3.6834	2.5614		2.5614	3.8421	1.7631	3.8421
H9	2.8560	2.8560	1.0891	3.6834	2.3956	2.3956	2.5614	2.5614		3.8421	3.8421	1.7631
H10	1.0854	3.6824	3.6824	2.3547	4.4102	2.3547	1.7631	3.8421	3.8421		4.5496	4.5496
H11	3.6824	1.0854	3.6824	2.3547	2.3547	4.4102	3.8421	1.7631	3.8421	4.5496		4.5496
H12	3.6824	3.6824	1.0854	4.4102	2.3547	2.3547	3.8421	3.8421	1.7631	4.5496	4.5496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.089	C1	S6	C3	98.089
C2	S5	C3	98.089	S4	C1	S6	116.027
S4	C1	H7	109.441	S4	C1	H10	106.640
S4	C2	S5	116.027	S4	C2	H8	109.441
S4	C2	H11	106.640	S5	C2	H8	109.441
S5	C2	H11	106.640	S5	C3	S6	116.027
S5	C3	H9	109.441	S5	C3	H12	106.640
S6	C1	H7	109.441	S6	C1	H10	106.640
S6	C3	H9	109.441	S6	C3	H12	106.640
H7	C1	H10	108.349	H8	C2	H11	108.349
H9	C3	H12	108.349

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

using model chemistry: B1B95/aug-cc-pVTZ

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	-0.440
2	C	-0.440
3	C	-0.440
4	S	-0.107
5	S	-0.107
6	S	-0.107
7	H	0.243
8	H	0.243
9	H	0.243
10	H	0.303
11	H	0.303
12	H	0.303

	x	y	z
x	15.636	0.000	0.000
y	0.000	15.651	-0.002
z	0.000	-0.002	11.341

<r²>	270.330
(<r²>)^1/2	16.442

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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