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	hartrees
Energy at 0K	-280.291463
Energy at 298.15K	-280.297107
Nuclear repulsion energy	211.790402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3184	3072	0.00
2	A₁'	1154	1113	0.00
3	A₁'	1017	981	0.00
4	A₂'	1387	1338	0.00
5	A₂'	1223	1180	0.00
6	A₂"	950	916	0.02
7	A₂"	757	730	31.61
8	E'	3180	3067	21.41
8	E'	3180	3067	21.40
9	E'	1617	1559	145.67
9	E'	1617	1559	145.67
10	E'	1440	1389	55.56
10	E'	1440	1389	55.57
11	E'	1204	1161	1.04
11	E'	1204	1161	1.04
12	E'	688	664	16.00
12	E'	688	664	16.00
13	E"	1045	1008	0.00
13	E"	1045	1008	0.00
14	E"	342	330	0.00
14	E"	342	330	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.293
C2	1.120	-0.647
C3	-1.120	-0.647
N4	0.000	-1.373
N5	1.189	0.687
N6	-1.189	0.687
H7	0.000	2.386
H8	2.066	-1.193
H9	-2.066	-1.193

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2396	2.2396	2.6663	1.3349	1.3349	1.0928	3.2325	3.2325
C2	2.2396		2.2396	1.3349	1.3349	2.6663	3.2325	1.0928	3.2325
C3	2.2396	2.2396		1.3349	2.6663	1.3349	3.2325	3.2325	1.0928
N4	2.6663	1.3349	1.3349		2.3785	2.3785	3.7591	2.0740	2.0740
N5	1.3349	1.3349	2.6663	2.3785		2.3785	2.0740	2.0740	3.7591
N6	1.3349	2.6663	1.3349	2.3785	2.3785		2.0740	3.7591	2.0740
H7	1.0928	3.2325	3.2325	3.7591	2.0740	2.0740		4.1323	4.1323
H8	3.2325	1.0928	3.2325	2.0740	2.0740	3.7591	4.1323		4.1323
H9	3.2325	3.2325	1.0928	2.0740	3.7591	2.0740	4.1323	4.1323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	114.034	C1	N6	C3	114.034
C2	N4	C3	114.034	N4	C2	N5	125.966
N4	C2	H8	117.017	N4	C3	N6	125.966
N4	C3	H9	117.017	N5	C1	N6	125.966
N5	C1	H7	117.017	N5	C2	H8	117.017
N6	C1	H7	117.017	N6	C3	H9	117.017

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	0.508
2	C	0.508
3	C	0.508
4	N	-0.280
5	N	-0.280
6	N	-0.280
7	H	-0.228
8	H	-0.228
9	H	-0.228

<r²>	108.428
(<r²>)^1/2	10.413

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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