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	hartrees
Energy at 0K	-280.306104
Energy at 298.15K	-280.311760
Nuclear repulsion energy	212.317940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3224	3069	0.00
2	A₁'	1163	1107	0.00
3	A₁'	1031	981	0.00
4	A₂'	1407	1340	0.00
5	A₂'	1236	1177	0.00
6	A₂"	958	912	0.03
7	A₂"	759	722	33.93
8	E'	3220	3064	19.17
8	E'	3220	3064	19.17
9	E'	1642	1563	157.46
9	E'	1642	1563	157.47
10	E'	1462	1392	57.94
10	E'	1462	1392	57.94
11	E'	1220	1161	1.46
11	E'	1220	1161	1.46
12	E'	695	661	15.42
12	E'	695	661	15.42
13	E"	1049	999	0.00
13	E"	1049	999	0.00
14	E"	348	331	0.00
14	E"	348	331	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.291
C2	1.118	-0.645
C3	-1.118	-0.645
N4	0.000	-1.370
N5	1.186	0.685
N6	-1.186	0.685
H7	0.000	2.377
H8	2.059	-1.189
H9	-2.059	-1.189

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2357	2.2357	2.6604	1.3320	1.3320	1.0865	3.2228	3.2228
C2	2.2357		2.2357	1.3320	1.3320	2.6604	3.2228	1.0865	3.2228
C3	2.2357	2.2357		1.3320	2.6604	1.3320	3.2228	3.2228	1.0865
N4	2.6604	1.3320	1.3320		2.3722	2.3722	3.7469	2.0667	2.0667
N5	1.3320	1.3320	2.6604	2.3722		2.3722	2.0667	2.0667	3.7469
N6	1.3320	2.6604	1.3320	2.3722	2.3722		2.0667	3.7469	2.0667
H7	1.0865	3.2228	3.2228	3.7469	2.0667	2.0667		4.1176	4.1176
H8	3.2228	1.0865	3.2228	2.0667	2.0667	3.7469	4.1176		4.1176
H9	3.2228	3.2228	1.0865	2.0667	3.7469	2.0667	4.1176	4.1176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	114.124	C1	N6	C3	114.124
C2	N4	C3	114.124	N4	C2	N5	125.876
N4	C2	H8	117.062	N4	C3	N6	125.876
N4	C3	H9	117.062	N5	C1	N6	125.876
N5	C1	H7	117.062	N5	C2	H8	117.062
N6	C1	H7	117.062	N6	C3	H9	117.062

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.017
2	C	-0.017
3	C	-0.017
4	N	-0.156
5	N	-0.156
6	N	-0.156
7	H	0.173
8	H	0.173
9	H	0.173

<r²>	108.134
(<r²>)^1/2	10.399

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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