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	hartrees
Energy at 0K	-280.380089
Energy at 298.15K	-280.385660
HF Energy	-280.380089
Nuclear repulsion energy	211.203431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3204	3074	0.00
2	A₁'	1148	1102	0.00
3	A₁'	1004	963	0.00
4	A₂'	1414	1357	0.00
5	A₂'	1205	1156	0.00
6	A₂"	932	895	0.05
7	A₂"	756	725	30.86
8	E'	3199	3069	34.22
8	E'	3199	3069	34.19
9	E'	1605	1540	116.38
9	E'	1605	1540	116.32
10	E'	1448	1389	74.67
10	E'	1448	1389	74.68
11	E'	1200	1151	0.24
11	E'	1200	1151	0.24
12	E'	681	653	17.07
12	E'	681	653	17.07
13	E"	1034	992	0.00
13	E"	1034	992	0.00
14	E"	337	323	0.00
14	E"	337	323	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.397
C2	1.210	-0.698
C3	-1.210	-0.698
N4	0.000	-1.442
N5	1.249	0.721
N6	-1.249	0.721
H7	0.000	2.429
H8	2.104	-1.214
H9	-2.104	-1.214

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.4194	2.4194	2.8391	1.4201	1.4201	1.0321	3.3532	3.3532
C2	2.4194		2.4194	1.4201	1.4201	2.8391	3.3532	1.0321	3.3532
C3	2.4194	2.4194		1.4201	2.8391	1.4201	3.3532	3.3532	1.0321
N4	2.8391	1.4201	1.4201		2.4981	2.4981	3.8712	2.1158	2.1158
N5	1.4201	1.4201	2.8391	2.4981		2.4981	2.1159	2.1158	3.8712
N6	1.4201	2.8391	1.4201	2.4981	2.4981		2.1159	3.8712	2.1158
H7	1.0321	3.3532	3.3532	3.8712	2.1159	2.1159		4.2071	4.2071
H8	3.3532	1.0321	3.3532	2.1158	2.1158	3.8712	4.2071		4.2071
H9	3.3532	3.3532	1.0321	2.1158	3.8712	2.1158	4.2071	4.2071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	116.825	C1	N6	C3	116.825
C2	N4	C3	116.825	N4	C2	N5	123.175
N4	C2	H8	118.412	N4	C3	N6	123.175
N4	C3	H9	118.412	N5	C1	N6	123.175
N5	C1	H7	118.412	N5	C2	H8	118.412
N6	C1	H7	118.412	N6	C3	H9	118.412

All results from a given calculation for C₃H₃N₃ (1,3,5-Triazine)

using model chemistry: TPSSh/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	0.178
2	C	0.178
3	C	0.178
4	N	-0.374
5	N	-0.374
6	N	-0.374
7	H	0.196
8	H	0.196
9	H	0.196

<r²>	108.517
(<r²>)^1/2	10.417

All results from a given calculation for C3H3N3 (1,3,5-Triazine)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for C₃H₃N₃ (1,3,5-Triazine)