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	hartrees
Energy at 0K	-276.686744
Energy at 298.15K	-276.691914
Nuclear repulsion energy	205.009844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3442	3039	0.00
2	A₁'	1140	1006	0.00
3	A₁'	966	853	0.00
4	A₂'	1411	1246	0.00
5	A₂'	1053	929	0.00
6	A₂"	875	773	1.85
7	A₂"	785	693	12.79
8	E'	3438	3036	7.77
8	E'	3438	3036	7.77
9	E'	1600	1413	9.21
9	E'	1600	1413	9.20
10	E'	1428	1261	63.96
10	E'	1428	1261	63.96
11	E'	1181	1042	7.61
11	E'	1181	1042	7.62
12	E'	660	582	9.40
12	E'	660	582	9.39
13	E"	1012	893	0.00
13	E"	1012	893	0.00
14	E"	337	298	0.00
14	E"	337	298	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.320
C2	1.143	-0.660
C3	-1.143	-0.660
N4	0.000	-1.438
N5	1.245	0.719
N6	-1.245	0.719
H7	0.000	2.425
H8	2.100	-1.213
H9	-2.100	-1.213

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2865	2.2865	2.7583	1.3829	1.3829	1.1051	3.2903	3.2903
C2	2.2865		2.2865	1.3829	1.3829	2.7583	3.2903	1.1051	3.2903
C3	2.2865	2.2865		1.3829	2.7583	1.3829	3.2903	3.2903	1.1051
N4	2.7583	1.3829	1.3829		2.4910	2.4910	3.8633	2.1124	2.1124
N5	1.3829	1.3829	2.7583	2.4910		2.4910	2.1124	2.1124	3.8633
N6	1.3829	2.7583	1.3829	2.4910	2.4910		2.1124	3.8633	2.1124
H7	1.1051	3.2903	3.2903	3.8633	2.1124	2.1124		4.2006	4.2006
H8	3.2903	1.1051	3.2903	2.1124	2.1124	3.8633	4.2006		4.2006
H9	3.2903	3.2903	1.1051	2.1124	3.8633	2.1124	4.2006	4.2006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	111.523	C1	N6	C3	111.523
C2	N4	C3	111.523	N4	C2	N5	128.477
N4	C2	H8	115.761	N4	C3	N6	128.477
N4	C3	H9	115.761	N5	C1	N6	128.477
N5	C1	H7	115.761	N5	C2	H8	115.761
N6	C1	H7	115.761	N6	C3	H9	115.761

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

using model chemistry: B1B95/STO-3G

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	0.089
2	C	0.089
3	C	0.089
4	N	-0.205
5	N	-0.205
6	N	-0.205
7	H	0.116
8	H	0.116
9	H	0.116

<r²>	112.840
(<r²>)^1/2	10.623

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

using model chemistry: B1B95/STO-3G

States and conformations

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