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	hartrees
Energy at 0K	-1312.093001
Energy at 298.15K
HF Energy	-1311.701054
Nuclear repulsion energy	450.769514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3154	2.65
2	A₁	3071	3071	51.60
3	A₁	1470	1470	15.68
4	A₁	942	942	24.12
5	A₁	662	662	2.41
6	A₁	405	405	0.20
7	A₁	300	300	1.39
8	A₂	1243	1243	0.00
9	A₂	1153	1153	0.00
10	A₂	746	746	0.00
11	E	3156	3156	0.16
11	E	3156	3156	0.16
12	E	3076	3076	4.72
12	E	3076	3076	4.72
13	E	1452	1452	6.19
13	E	1452	1452	6.19
14	E	1300	1300	18.59
14	E	1300	1300	18.58
15	E	1241	1241	17.85
15	E	1241	1241	17.85
16	E	813	813	0.20
16	E	813	813	0.20
17	E	739	739	35.79
17	E	739	739	35.78
18	E	669	669	2.87
18	E	669	669	2.87
19	E	285	285	1.35
19	E	285	285	1.35
20	E	187	187	0.00
20	E	187	187	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.587	0.406
C2	1.374	-0.794	0.406
C3	-1.374	-0.794	0.406
S4	1.547	0.893	-0.254
S5	0.000	-1.787	-0.254
S6	-1.547	0.893	-0.254
H7	0.000	1.514	1.495
H8	1.311	-0.757	1.495
H9	-1.311	-0.757	1.495
H10	0.000	2.643	0.141
H11	2.289	-1.322	0.141
H12	-2.289	-1.322	0.141

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7488	2.7488	1.8197	3.4378	1.8197	1.0917	2.8983	2.8983	1.0887	3.7107	3.7107
C2	2.7488		2.7488	1.8197	1.8197	3.4378	2.8983	1.0917	2.8983	3.7107	1.0887	3.7107
C3	2.7488	2.7488		3.4378	1.8197	1.8197	2.8983	2.8983	1.0917	3.7107	3.7107	1.0887
S4	1.8197	1.8197	3.4378		3.0949	3.0949	2.4166	2.4166	3.7358	2.3691	2.3691	4.4476
S5	3.4378	1.8197	1.8197	3.0949		3.0949	3.7358	2.4166	2.4166	4.4476	2.3691	2.3691
S6	1.8197	3.4378	1.8197	3.0949	3.0949		2.4166	3.7358	2.4166	2.3691	4.4476	2.3691
H7	1.0917	2.8983	2.8983	2.4166	3.7358	2.4166		2.6224	2.6224	1.7626	3.8875	3.8875
H8	2.8983	1.0917	2.8983	2.4166	2.4166	3.7358	2.6224		2.6224	3.8875	1.7626	3.8875
H9	2.8983	2.8983	1.0917	3.7358	2.4166	2.4166	2.6224	2.6224		3.8875	3.8875	1.7626
H10	1.0887	3.7107	3.7107	2.3691	4.4476	2.3691	1.7626	3.8875	3.8875		4.5781	4.5781
H11	3.7107	1.0887	3.7107	2.3691	2.3691	4.4476	3.8875	1.7626	3.8875	4.5781		4.5781
H12	3.7107	3.7107	1.0887	4.4476	2.3691	2.3691	3.8875	3.8875	1.7626	4.5781	4.5781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.102	C1	S6	C3	98.102
C2	S5	C3	98.102	S4	C1	S6	116.505
S4	C1	H7	109.660	S4	C1	H10	106.365
S4	C2	S5	116.505	S4	C2	H8	109.660
S4	C2	H11	106.365	S5	C2	H8	109.660
S5	C2	H11	106.365	S5	C3	S6	116.505
S5	C3	H9	109.660	S5	C3	H12	106.365
S6	C1	H7	109.660	S6	C1	H10	106.365
S6	C3	H9	109.660	S6	C3	H12	106.365
H7	C1	H10	107.877	H8	C2	H11	107.877
H9	C3	H12	107.877

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

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