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	hartrees
Energy at 0K	-277.101107
Energy at 298.15K	-277.107119
Nuclear repulsion energy	212.767659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3431	3097	0.00
2	A₁'	1274	1150	0.00
3	A₁'	1073	969	0.00
4	A₂'	1516	1368	0.00
5	A₂'	1041	940	0.00
6	A₂"	1095	989	0.66
7	A₂"	841	759	65.51
8	E'	3420	3087	21.74
8	E'	3420	3087	21.74
9	E'	1689	1524	113.08
9	E'	1689	1524	113.08
10	E'	1547	1396	126.58
10	E'	1547	1396	126.58
11	E'	1251	1129	0.10
11	E'	1251	1129	0.10
12	E'	760	686	25.03
12	E'	760	686	25.03
13	E"	1184	1069	0.00
13	E"	1184	1069	0.00
14	E"	458	413	0.00
14	E"	458	413	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.306
C2	1.131	-0.653
C3	-1.131	-0.653
N4	0.000	-1.353
N5	1.172	0.677
N6	-1.172	0.677
H7	0.000	2.372
H8	2.054	-1.186
H9	-2.054	-1.186

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2614	2.2614	2.6590	1.3301	1.3301	1.0666	3.2294	3.2294
C2	2.2614		2.2614	1.3301	1.3301	2.6590	3.2294	1.0666	3.2294
C3	2.2614	2.2614		1.3301	2.6590	1.3301	3.2294	3.2294	1.0666
N4	2.6590	1.3301	1.3301		2.3442	2.3442	3.7256	2.0612	2.0612
N5	1.3301	1.3301	2.6590	2.3442		2.3442	2.0612	2.0612	3.7256
N6	1.3301	2.6590	1.3301	2.3442	2.3442		2.0612	3.7256	2.0612
H7	1.0666	3.2294	3.2294	3.7256	2.0612	2.0612		4.1088	4.1088
H8	3.2294	1.0666	3.2294	2.0612	2.0612	3.7256	4.1088		4.1088
H9	3.2294	3.2294	1.0666	2.0612	3.7256	2.0612	4.1088	4.1088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	116.433	C1	N6	C3	116.433
C2	N4	C3	116.433	N4	C2	N5	123.567
N4	C2	H8	118.216	N4	C3	N6	123.567
N4	C3	H9	118.216	N5	C1	N6	123.567
N5	C1	H7	118.216	N5	C2	H8	118.216
N6	C1	H7	118.216	N6	C3	H9	118.216

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

using model chemistry: HF/3-21G*

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	CHELPG
1	C	0.346	1.050
2	C	0.346	1.041
3	C	0.346	1.041
4	N	-0.636	-1.008
5	N	-0.636	-1.009
6	N	-0.636	-1.009
7	H	0.290	-0.038
8	H	0.290	-0.034
9	H	0.290	-0.034

<r²>	108.024
(<r²>)^1/2	10.393

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

using model chemistry: HF/3-21G*

States and conformations

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