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	hartrees
Energy at 0K	-280.145417
Energy at 298.15K	-280.151057
Nuclear repulsion energy	210.146374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3279	3127	0.00
2	A₁'	1161	1108	0.00
3	A₁'	991	945	0.00
4	A₂'	1410	1345	0.00
5	A₂'	1159	1105	0.00
6	A₂"	952	908	0.60
7	A₂"	775	739	37.03
8	E'	3270	3118	16.53
8	E'	3270	3118	16.52
9	E'	1568	1495	79.24
9	E'	1568	1495	79.15
10	E'	1442	1375	83.75
10	E'	1442	1375	83.65
11	E'	1179	1124	0.00
11	E'	1179	1124	0.00
12	E'	680	649	17.19
12	E'	680	649	17.20
13	E"	1038	990	0.00
13	E"	1038	990	0.00
14	E"	361	344	0.00
14	E"	361	344	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.313
C2	1.137	-0.656
C3	-1.137	-0.656
N4	0.000	-1.379
N5	1.194	0.690
N6	-1.194	0.690
H7	0.000	2.393
H8	2.072	-1.197
H9	-2.072	-1.197

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2734	2.2734	2.6917	1.3471	1.3471	1.0805	3.2543	3.2543
C2	2.2734		2.2734	1.3471	1.3471	2.6917	3.2543	1.0805	3.2543
C3	2.2734	2.2734		1.3471	2.6917	1.3471	3.2543	3.2543	1.0805
N4	2.6917	1.3471	1.3471		2.3888	2.3888	3.7723	2.0805	2.0805
N5	1.3471	1.3471	2.6917	2.3888		2.3888	2.0805	2.0805	3.7723
N6	1.3471	2.6917	1.3471	2.3888	2.3888		2.0805	3.7723	2.0805
H7	1.0805	3.2543	3.2543	3.7723	2.0805	2.0805		4.1449	4.1449
H8	3.2543	1.0805	3.2543	2.0805	2.0805	3.7723	4.1449		4.1449
H9	3.2543	3.2543	1.0805	2.0805	3.7723	2.0805	4.1449	4.1449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	115.087	C1	N6	C3	115.087
C2	N4	C3	115.087	N4	C2	N5	124.913
N4	C2	H8	117.544	N4	C3	N6	124.913
N4	C3	H9	117.544	N5	C1	N6	124.913
N5	C1	H7	117.544	N5	C2	H8	117.544
N6	C1	H7	117.544	N6	C3	H9	117.544

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

using model chemistry: B1B95/6-31G

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	0.097
2	C	0.097
3	C	0.097
4	N	-0.310
5	N	-0.310
6	N	-0.310
7	H	0.212
8	H	0.212
9	H	0.212

<r²>	110.017
(<r²>)^1/2	10.489

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

using model chemistry: B1B95/6-31G

States and conformations

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