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	hartrees
Energy at 0K	-280.361854
Energy at 298.15K	-280.367537
HF Energy	-280.361854
Nuclear repulsion energy	213.062589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3201	3062	0.00
2	A₁'	1168	1117	0.00
3	A₁'	1025	981	0.00
4	A₂'	1414	1353	0.00
5	A₂'	1177	1126	0.00
6	A₂"	967	925	0.01
7	A₂"	759	726	32.24
8	E'	3196	3058	20.34
8	E'	3196	3058	20.39
9	E'	1637	1566	158.76
9	E'	1637	1566	158.98
10	E'	1462	1399	67.45
10	E'	1462	1399	67.96
11	E'	1215	1163	1.14
11	E'	1215	1163	1.17
12	E'	694	664	16.19
12	E'	694	664	16.05
13	E"	1058	1012	0.00
13	E"	1058	1012	0.00
14	E"	352	336	0.00
14	E"	352	336	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.397
C2	1.210	-0.698
C3	-1.210	-0.698
N4	0.000	-1.438
N5	1.245	0.719
N6	-1.245	0.719
H7	0.000	2.425
H8	2.100	-1.213
H9	-2.100	-1.213

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.4193	2.4193	2.8344	1.4176	1.4176	1.0283	3.3496	3.3496
C2	2.4193		2.4193	1.4176	1.4176	2.8344	3.3496	1.0283	3.3496
C3	2.4193	2.4193		1.4176	2.8344	1.4176	3.3496	3.3496	1.0283
N4	2.8344	1.4176	1.4176		2.4900	2.4900	3.8627	2.1122	2.1122
N5	1.4176	1.4176	2.8344	2.4900		2.4900	2.1122	2.1122	3.8627
N6	1.4176	2.8344	1.4176	2.4900	2.4900		2.1122	3.8627	2.1122
H7	1.0283	3.3496	3.3496	3.8627	2.1122	2.1122		4.2004	4.2004
H8	3.3496	1.0283	3.3496	2.1122	2.1122	3.8627	4.2004		4.2004
H9	3.3496	3.3496	1.0283	2.1122	3.8627	2.1122	4.2004	4.2004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	117.145	C1	N6	C3	117.145
C2	N4	C3	117.145	N4	C2	N5	122.855
N4	C2	H8	118.573	N4	C3	N6	122.855
N4	C3	H9	118.573	N5	C1	N6	122.855
N5	C1	H7	118.573	N5	C2	H8	118.573
N6	C1	H7	118.573	N6	C3	H9	118.573

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

using model chemistry: wB97X-D/aug-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	-0.116
2	C	-0.116
3	C	-0.116
4	N	-0.349
5	N	-0.349
6	N	-0.349
7	H	0.465
8	H	0.465
9	H	0.465

<r²>	107.324
(<r²>)^1/2	10.360

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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