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	hartrees
Energy at 0K	-280.190174
Energy at 298.15K	-280.185008
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3199	3072	0.00
2	A₁'	1158	1112	0.00
3	A₁'	1015	974	0.00
4	A₂'	1416	1360	0.00
5	A₂'	1197	1150	0.00
6	A₂"	943	905	0.51
7	A₂"	759	729	29.40
8	E'	3193	3066	31.73
8	E'	3193	3066	31.72
9	E'	1613	1549	126.41
9	E'	1613	1549	126.41
10	E'	1454	1396	71.71
10	E'	1454	1396	71.71
11	E'	1205	1157	0.34
11	E'	1205	1157	0.34
12	E'	693	665	17.19
12	E'	693	665	17.19
13	E"	1037	996	0.00
13	E"	1037	996	0.00
14	E"	353	339	0.00
14	E"	353	339	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.294
C2	1.121	-0.647
C3	-1.121	-0.647
N4	0.000	-1.376
N5	1.192	0.688
N6	-1.192	0.688
H7	0.000	2.383
H8	2.064	-1.191
H9	-2.064	-1.191

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2416	2.2416	2.6702	1.3370	1.3370	1.0886	3.2306	3.2306
C2	2.2416		2.2416	1.3370	1.3370	2.6702	3.2306	1.0886	3.2306
C3	2.2416	2.2416		1.3370	2.6702	1.3370	3.2306	3.2306	1.0886
N4	2.6702	1.3370	1.3370		2.3833	2.3833	3.7588	2.0718	2.0718
N5	1.3370	1.3370	2.6702	2.3833		2.3833	2.0718	2.0718	3.7588
N6	1.3370	2.6702	1.3370	2.3833	2.3833		2.0718	3.7588	2.0718
H7	1.0886	3.2306	3.2306	3.7588	2.0718	2.0718		4.1272	4.1272
H8	3.2306	1.0886	3.2306	2.0718	2.0718	3.7588	4.1272		4.1272
H9	3.2306	3.2306	1.0886	2.0718	3.7588	2.0718	4.1272	4.1272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	113.927	C1	N6	C3	113.927
C2	N4	C3	113.926	N4	C2	N5	126.074
N4	C2	H8	116.963	N4	C3	N6	126.074
N4	C3	H9	116.963	N5	C1	N6	126.073
N5	C1	H7	116.963	N5	C2	H8	116.963
N6	C1	H7	116.963	N6	C3	H9	116.963

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

using model chemistry: G3B3

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	ESP
1	C	0.182	0.827	0.850
2	C	0.182	0.823	0.850
3	C	0.182	0.823	0.855
4	N	-0.355	-0.805	-0.837
5	N	-0.355	-0.804	-0.835
6	N	-0.355	-0.804	-0.837
7	H	0.174	-0.022	-0.015
8	H	0.174	-0.019	-0.015
9	H	0.174	-0.019	-0.016

<r²>	108.304
(<r²>)^1/2	10.407

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

using model chemistry: G3B3

States and conformations

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