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	hartrees
Energy at 0K	-280.274201
Energy at 298.15K	-280.279833
Nuclear repulsion energy	211.712870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3179	3067	0.00
2	A₁'	1157	1116	0.00
3	A₁'	1021	985	0.00
4	A₂'	1383	1335	0.00
5	A₂'	1228	1185	0.00
6	A₂"	943	910	0.02
7	A₂"	758	732	30.72
8	E'	3173	3062	25.65
8	E'	3173	3062	25.64
9	E'	1626	1569	140.30
9	E'	1626	1569	140.30
10	E'	1439	1388	57.46
10	E'	1439	1388	57.46
11	E'	1207	1165	0.86
11	E'	1207	1165	0.86
12	E'	688	664	17.68
12	E'	688	664	17.68
13	E"	1038	1002	0.00
13	E"	1038	1002	0.00
14	E"	341	329	0.00
14	E"	341	329	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.291
C2	1.118	-0.645
C3	-1.118	-0.645
N4	0.000	-1.376
N5	1.192	0.688
N6	-1.192	0.688
H7	0.000	2.387
H8	2.067	-1.193
H9	-2.067	-1.193

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2355	2.2355	2.6666	1.3353	1.3353	1.0960	3.2315	3.2315
C2	2.2355		2.2355	1.3353	1.3353	2.6666	3.2315	1.0960	3.2315
C3	2.2355	2.2355		1.3353	2.6666	1.3353	3.2315	3.2315	1.0960
N4	2.6666	1.3353	1.3353		2.3831	2.3831	3.7626	2.0750	2.0750
N5	1.3353	1.3353	2.6666	2.3831		2.3831	2.0750	2.0750	3.7626
N6	1.3353	2.6666	1.3353	2.3831	2.3831		2.0750	3.7626	2.0750
H7	1.0960	3.2315	3.2315	3.7626	2.0750	2.0750		4.1339	4.1339
H8	3.2315	1.0960	3.2315	2.0750	2.0750	3.7626	4.1339		4.1339
H9	3.2315	3.2315	1.0960	2.0750	3.7626	2.0750	4.1339	4.1339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	113.666	C1	N6	C3	113.666
C2	N4	C3	113.666	N4	C2	N5	126.334
N4	C2	H8	116.833	N4	C3	N6	126.334
N4	C3	H9	116.833	N5	C1	N6	126.334
N5	C1	H7	116.833	N5	C2	H8	116.833
N6	C1	H7	116.833	N6	C3	H9	116.833

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

using model chemistry: B3PW91/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	0.160
2	C	0.160
3	C	0.160
4	N	-0.214
5	N	-0.214
6	N	-0.214
7	H	0.055
8	H	0.055
9	H	0.055

<r²>	108.043
(<r²>)^1/2	10.394

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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