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	hartrees
Energy at 0K	-278.794088
Energy at 298.15K	-278.800032
HF Energy	-278.794088
Nuclear repulsion energy	215.062282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3345	3026	0.00
2	A₁'	1249	1129	0.00
3	A₁'	1105	1000	0.00
4	A₂'	1514	1370	0.00
5	A₂'	1144	1035	0.00
6	A₂"	1087	983	1.02
7	A₂"	795	719	43.16
8	E'	3340	3021	27.97
8	E'	3340	3021	27.97
9	E'	1785	1615	250.58
9	E'	1785	1615	250.58
10	E'	1565	1416	111.46
10	E'	1565	1416	111.45
11	E'	1296	1173	1.51
11	E'	1296	1173	1.51
12	E'	749	677	17.61
12	E'	749	677	17.61
13	E"	1182	1069	0.00
13	E"	1182	1069	0.00
14	E"	415	376	0.00
14	E"	415	376	0.00

Atom	y (Å)	z (Å)
C1	0.000	-1.277
C2	1.106	0.638
C3	-1.106	0.638
N4	0.000	1.350
N5	1.169	-0.675
N6	-1.169	-0.675
H7	0.000	-2.350
H8	2.035	1.175
H9	-2.035	1.175

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2110	2.2110	2.6263	1.3147	1.3147	1.0738	3.1865	3.1865
C2	2.2110		2.2110	1.3147	1.3147	2.6263	3.1865	1.0738	3.1865
C3	2.2110	2.2110		1.3147	2.6263	1.3147	3.1865	3.1865	1.0738
N4	2.6263	1.3147	1.3147		2.3379	2.3379	3.7001	2.0429	2.0429
N5	1.3147	1.3147	2.6263	2.3379		2.3379	2.0429	2.0429	3.7001
N6	1.3147	2.6263	1.3147	2.3379	2.3379		2.0429	3.7001	2.0429
H7	1.0738	3.1865	3.1865	3.7001	2.0429	2.0429		4.0709	4.0709
H8	3.1865	1.0738	3.1865	2.0429	2.0429	3.7001	4.0709		4.0709
H9	3.1865	3.1865	1.0738	2.0429	3.7001	2.0429	4.0709	4.0709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	114.469	C1	N6	C3	114.469
C2	N4	C3	114.469	N4	C2	N5	125.531
N4	C2	H8	117.235	N4	C3	N6	125.531
N4	C3	H9	117.235	N5	C1	N6	125.531
N5	C1	H7	117.235	N5	C2	H8	117.235
N6	C1	H7	117.235	N6	C3	H9	117.235

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

using model chemistry: HF/daug-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	0.038
2	C	-0.109
3	C	-0.109
4	N	-1.359
5	N	-1.140
6	N	-1.140
7	H	1.297
8	H	1.261
9	H	1.261

<r²>	105.915
(<r²>)^1/2	10.291

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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