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	hartrees
Energy at 0K	-280.427672
Energy at 298.15K	-280.433316
Nuclear repulsion energy	212.009042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3177	3070	0.00
2	A₁'	1159	1120	0.00
3	A₁'	1016	982	0.00
4	A₂'	1407	1360	0.00
5	A₂'	1167	1128	0.00
6	A₂"	943	911	0.00
7	A₂"	759	734	34.90
8	E'	3171	3064	33.40
8	E'	3171	3064	33.40
9	E'	1600	1546	133.84
9	E'	1600	1546	133.84
10	E'	1444	1395	74.65
10	E'	1444	1395	74.65
11	E'	1199	1159	1.00
11	E'	1199	1159	1.00
12	E'	696	672	16.66
12	E'	696	672	16.66
13	E"	1036	1001	0.00
13	E"	1036	1001	0.00
14	E"	352	341	0.00
14	E"	352	341	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.292
C2	1.119	-0.646
C3	-1.119	-0.646
N4	0.000	-1.372
N5	1.188	0.686
N6	-1.188	0.686
H7	0.000	2.379
H8	2.060	-1.190
H9	-2.060	-1.190

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2383	2.2383	2.6645	1.3341	1.3341	1.0869	3.2257	3.2257
C2	2.2383		2.2383	1.3341	1.3341	2.6645	3.2257	1.0869	3.2257
C3	2.2383	2.2383		1.3341	2.6645	1.3341	3.2257	3.2257	1.0869
N4	2.6645	1.3341	1.3341		2.3767	2.3767	3.7514	2.0685	2.0685
N5	1.3341	1.3341	2.6645	2.3767		2.3767	2.0685	2.0685	3.7514
N6	1.3341	2.6645	1.3341	2.3767	2.3767		2.0685	3.7514	2.0685
H7	1.0869	3.2257	3.2257	3.7514	2.0685	2.0685		4.1208	4.1208
H8	3.2257	1.0869	3.2257	2.0685	2.0685	3.7514	4.1208		4.1208
H9	3.2257	3.2257	1.0869	2.0685	3.7514	2.0685	4.1208	4.1208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	114.052	C1	N6	C3	114.052
C2	N4	C3	114.052	N4	C2	N5	125.948
N4	C2	H8	117.026	N4	C3	N6	125.948
N4	C3	H9	117.026	N5	C1	N6	125.948
N5	C1	H7	117.026	N5	C2	H8	117.026
N6	C1	H7	117.026	N6	C3	H9	117.026

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

using model chemistry: B3LYP/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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Number	Element	Mulliken	ESP
1	C	0.023	0.801
2	C	0.023	0.804
3	C	0.023	0.797
4	N	-0.252	-0.813
5	N	-0.252	-0.814
6	N	-0.252	-0.814
7	H	0.229	0.013
8	H	0.229	0.012
9	H	0.229	0.014

<r²>	108.167
(<r²>)^1/2	10.400

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

using model chemistry: B3LYP/6-311G*

States and conformations

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