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	hartrees
Energy at 0K	-280.143361
Energy at 298.15K	-280.148836
HF Energy	-280.143361
Nuclear repulsion energy	211.079411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3093	3055	0.00
2	A₁'	1126	1113	0.00
3	A₁'	976	965	0.00
4	A₂'	1354	1337	0.00
5	A₂'	1172	1158	0.00
6	A₂"	909	898	0.03
7	A₂"	739	730	28.96
8	E'	3087	3050	25.19
8	E'	3087	3050	25.19
9	E'	1538	1519	122.84
9	E'	1538	1519	122.86
10	E'	1396	1379	60.16
10	E'	1396	1379	60.16
11	E'	1163	1149	0.74
11	E'	1163	1149	0.74
12	E'	667	659	15.46
12	E'	667	659	15.46
13	E"	1003	991	0.00
13	E"	1003	991	0.00
14	E"	311	307	0.00
14	E"	311	307	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.398
C2	1.210	-0.699
C3	-1.210	-0.699
N4	0.000	-1.442
N5	1.249	0.721
N6	-1.249	0.721
H7	0.000	2.432
H8	2.106	-1.216
H9	-2.106	-1.216

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.4206	2.4206	2.8399	1.4205	1.4205	1.0340	3.3561	3.3561
C2	2.4206		2.4206	1.4205	1.4205	2.8399	3.3561	1.0340	3.3561
C3	2.4206	2.4206		1.4205	2.8399	1.4205	3.3561	3.3561	1.0340
N4	2.8399	1.4205	1.4205		2.4983	2.4983	3.8740	2.1179	2.1179
N5	1.4205	1.4205	2.8399	2.4983		2.4983	2.1179	2.1179	3.8740
N6	1.4205	2.8399	1.4205	2.4983	2.4983		2.1179	3.8740	2.1179
H7	1.0340	3.3561	3.3561	3.8740	2.1179	2.1179		4.2115	4.2115
H8	3.3561	1.0340	3.3561	2.1179	2.1179	3.8740	4.2115		4.2115
H9	3.3561	3.3561	1.0340	2.1179	3.8740	2.1179	4.2115	4.2115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	116.862	C1	N6	C3	116.862
C2	N4	C3	116.862	N4	C2	N5	123.138
N4	C2	H8	118.431	N4	C3	N6	123.138
N4	C3	H9	118.431	N5	C1	N6	123.138
N5	C1	H7	118.431	N5	C2	H8	118.431
N6	C1	H7	118.431	N6	C3	H9	118.431

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.061
2	C	0.061
3	C	0.061
4	N	-0.183
5	N	-0.183
6	N	-0.183
7	H	0.123
8	H	0.123
9	H	0.123

<r²>	109.051
(<r²>)^1/2	10.443

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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