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	hartrees
Energy at 0K	-1312.517864
Energy at 298.15K	-1312.525620
HF Energy	-1312.517864
Nuclear repulsion energy	453.095773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3018	0.82
2	A₁	3082	2926	41.97
3	A₁	1458	1385	19.75
4	A₁	932	885	16.38
5	A₁	673	639	5.27
6	A₁	397	376	0.20
7	A₁	275	261	1.74
8	A₂	1223	1161	0.00
9	A₂	1138	1080	0.00
10	A₂	763	724	0.00
11	E	3181	3020	0.01
11	E	3181	3020	0.01
12	E	3091	2934	3.58
12	E	3091	2934	3.58
13	E	1444	1371	6.93
13	E	1444	1371	6.95
14	E	1282	1217	16.65
14	E	1282	1217	16.62
15	E	1224	1162	22.32
15	E	1224	1162	22.32
16	E	802	761	0.54
16	E	802	761	0.54
17	E	756	718	32.80
17	E	756	718	32.79
18	E	679	645	2.58
18	E	679	645	2.54
19	E	275	261	1.61
19	E	275	261	1.61
20	E	172	164	0.03
20	E	172	164	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.577	0.405
C2	1.365	-0.788	0.405
C3	-1.365	-0.788	0.405
S4	1.538	0.888	-0.255
S5	0.000	-1.776	-0.255
S6	-1.538	0.888	-0.255
H7	0.000	1.495	1.496
H8	1.294	-0.747	1.496
H9	-1.294	-0.747	1.496
H10	0.000	2.637	0.151
H11	2.284	-1.318	0.151
H12	-2.284	-1.318	0.151

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7308	2.7308	1.8099	3.4172	1.8099	1.0943	2.8752	2.8752	1.0903	3.6961	3.6961
C2	2.7308		2.7308	1.8099	1.8099	3.4172	2.8752	1.0943	2.8752	3.6961	1.0903	3.6961
C3	2.7308	2.7308		3.4172	1.8099	1.8099	2.8752	2.8752	1.0943	3.6961	3.6961	1.0903
S4	1.8099	1.8099	3.4172		3.0766	3.0766	2.4084	2.4084	3.7100	2.3642	2.3642	4.4318
S5	3.4172	1.8099	1.8099	3.0766		3.0766	3.7100	2.4084	2.4084	4.4318	2.3642	2.3642
S6	1.8099	3.4172	1.8099	3.0766	3.0766		2.4084	3.7100	2.4084	2.3642	4.4318	2.3642
H7	1.0943	2.8752	2.8752	2.4084	3.7100	2.4084		2.5886	2.5886	1.7648	3.8649	3.8649
H8	2.8752	1.0943	2.8752	2.4084	2.4084	3.7100	2.5886		2.5886	3.8649	1.7648	3.8649
H9	2.8752	2.8752	1.0943	3.7100	2.4084	2.4084	2.5886	2.5886		3.8649	3.8649	1.7648
H10	1.0903	3.6961	3.6961	2.3642	4.4318	2.3642	1.7648	3.8649	3.8649		4.5673	4.5673
H11	3.6961	1.0903	3.6961	2.3642	2.3642	4.4318	3.8649	1.7648	3.8649	4.5673		4.5673
H12	3.6961	3.6961	1.0903	4.4318	2.3642	2.3642	3.8649	3.8649	1.7648	4.5673	4.5673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.948	C1	S6	C3	97.948
C2	S5	C3	97.948	S4	C1	S6	116.407
S4	C1	H7	109.572	S4	C1	H10	106.561
S4	C2	S5	116.407	S4	C2	H8	109.572
S4	C2	H11	106.561	S5	C2	H8	109.572
S5	C2	H11	106.561	S5	C3	S6	116.407
S5	C3	H9	109.572	S5	C3	H12	106.561
S6	C1	H7	109.572	S6	C1	H10	106.561
S6	C3	H9	109.572	S6	C3	H12	106.561
H7	C1	H10	107.772	H8	C2	H11	107.772
H9	C3	H12	107.772

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

using model chemistry: B1B95/6-31G*

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	-0.629
2	C	-0.629
3	C	-0.629
4	S	0.173
5	S	0.173
6	S	0.173
7	H	0.216
8	H	0.216
9	H	0.216
10	H	0.241
11	H	0.241
12	H	0.241

	x	y	z
x	12.765	0.000	0.000
y	0.000	12.767	-0.000
z	0.000	-0.000	8.370

<r²>	272.699
(<r²>)^1/2	16.514

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

using model chemistry: B1B95/6-31G*

States and conformations

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