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	hartrees
Energy at 0K	-280.347081
Energy at 298.15K	-280.352732
Nuclear repulsion energy	212.787785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3169	3047	0.00
2	A₁'	1162	1117	0.00
3	A₁'	1016	977	0.00
4	A₂'	1398	1344	0.00
5	A₂'	1199	1153	0.00
6	A₂"	956	920	0.01
7	A₂"	760	731	32.11
8	E'	3164	3042	24.18
8	E'	3164	3042	24.19
9	E'	1612	1550	143.91
9	E'	1612	1550	143.91
10	E'	1446	1391	65.05
10	E'	1446	1391	65.05
11	E'	1206	1159	0.90
11	E'	1206	1159	0.90
12	E'	690	663	17.16
12	E'	690	663	17.16
13	E"	1050	1010	0.00
13	E"	1050	1010	0.00
14	E"	344	330	0.00
14	E"	344	330	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.287
C2	1.115	-0.644
C3	-1.115	-0.644
N4	0.000	-1.367
N5	1.184	0.683
N6	-1.184	0.683
H7	0.000	2.373
H8	2.055	-1.187
H9	-2.055	-1.187

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2298	2.2298	2.6541	1.3288	1.3288	1.0860	3.2165	3.2165
C2	2.2298		2.2298	1.3288	1.3288	2.6541	3.2165	1.0860	3.2165
C3	2.2298	2.2298		1.3288	2.6541	1.3288	3.2165	3.2165	1.0860
N4	2.6541	1.3288	1.3288		2.3673	2.3673	3.7401	2.0633	2.0633
N5	1.3288	1.3288	2.6541	2.3673		2.3673	2.0633	2.0633	3.7401
N6	1.3288	2.6541	1.3288	2.3673	2.3673		2.0633	3.7401	2.0633
H7	1.0860	3.2165	3.2165	3.7401	2.0633	2.0633		4.1108	4.1108
H8	3.2165	1.0860	3.2165	2.0633	2.0633	3.7401	4.1108		4.1108
H9	3.2165	3.2165	1.0860	2.0633	3.7401	2.0633	4.1108	4.1108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	114.071	C1	N6	C3	114.071
C2	N4	C3	114.071	N4	C2	N5	125.929
N4	C2	H8	117.035	N4	C3	N6	125.929
N4	C3	H9	117.035	N5	C1	N6	125.929
N5	C1	H7	117.035	N5	C2	H8	117.035
N6	C1	H7	117.035	N6	C3	H9	117.035

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

using model chemistry: B3PW91/cc-pVTZ

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	0.080
2	C	0.080
3	C	0.080
4	N	-0.198
5	N	-0.198
6	N	-0.198
7	H	0.118
8	H	0.118
9	H	0.118

<r²>	107.358
(<r²>)^1/2	10.361

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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