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	hartrees
Energy at 0K	-280.282399
Energy at 298.15K	-280.288026
Nuclear repulsion energy	212.208395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3184	3061	0.00
2	A₁'	1155	1110	0.00
3	A₁'	1025	985	0.00
4	A₂'	1383	1329	0.00
5	A₂'	1232	1184	0.00
6	A₂"	944	907	0.07
7	A₂"	758	729	29.31
8	E'	3179	3056	26.93
8	E'	3179	3056	26.91
9	E'	1637	1574	145.07
9	E'	1637	1574	145.01
10	E'	1443	1387	54.54
10	E'	1443	1387	54.48
11	E'	1211	1164	0.75
11	E'	1211	1164	0.75
12	E'	682	655	17.78
12	E'	682	655	17.78
13	E"	1040	1000	0.00
13	E"	1040	1000	0.00
14	E"	340	327	0.00
14	E"	340	327	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.287
C2	1.115	-0.644
C3	-1.115	-0.644
N4	0.000	-1.373
N5	1.189	0.686
N6	-1.189	0.686
H7	0.000	2.381
H8	2.062	-1.191
H9	-2.062	-1.191

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2297	2.2297	2.6602	1.3321	1.3321	1.0941	3.2240	3.2240
C2	2.2297		2.2297	1.3321	1.3321	2.6602	3.2240	1.0941	3.2240
C3	2.2297	2.2297		1.3321	2.6602	1.3321	3.2240	3.2240	1.0941
N4	2.6602	1.3321	1.3321		2.3778	2.3778	3.7543	2.0704	2.0704
N5	1.3321	1.3321	2.6602	2.3778		2.3778	2.0704	2.0704	3.7543
N6	1.3321	2.6602	1.3321	2.3778	2.3778		2.0704	3.7543	2.0704
H7	1.0941	3.2240	3.2240	3.7543	2.0704	2.0704		4.1248	4.1248
H8	3.2240	1.0941	3.2240	2.0704	2.0704	3.7543	4.1248		4.1248
H9	3.2240	3.2240	1.0941	2.0704	3.7543	2.0704	4.1248	4.1248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	113.627	C1	N6	C3	113.627
C2	N4	C3	113.627	N4	C2	N5	126.373
N4	C2	H8	116.814	N4	C3	N6	126.373
N4	C3	H9	116.814	N5	C1	N6	126.373
N5	C1	H7	116.813	N5	C2	H8	116.813
N6	C1	H7	116.813	N6	C3	H9	116.813

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

using model chemistry: B1B95/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	0.168
2	C	0.168
3	C	0.168
4	N	-0.208
5	N	-0.208
6	N	-0.208
7	H	0.040
8	H	0.040
9	H	0.040

<r²>	107.620
(<r²>)^1/2	10.374

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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