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	hartrees
Energy at 0K	-280.351250
Energy at 298.15K	-280.356914
Nuclear repulsion energy	212.818838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3206	3060	0.00
2	A₁'	1168	1114	0.00
3	A₁'	1032	985	0.00
4	A₂'	1413	1348	0.00
5	A₂'	1214	1159	0.00
6	A₂"	955	911	0.02
7	A₂"	764	729	35.76
8	E'	3200	3054	32.50
8	E'	3200	3054	32.50
9	E'	1640	1565	150.55
9	E'	1640	1565	150.55
10	E'	1461	1395	67.09
10	E'	1461	1395	67.09
11	E'	1220	1165	1.26
11	E'	1220	1165	1.26
12	E'	698	666	17.02
12	E'	698	666	17.01
13	E"	1048	1000	0.00
13	E"	1048	1000	0.00
14	E"	350	334	0.00
14	E"	350	334	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.286
C2	1.114	-0.643
C3	-1.114	-0.643
N4	0.000	-1.367
N5	1.184	0.684
N6	-1.184	0.684
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		2.2278	2.2278	2.6536	1.3287	1.3287	1.0861	3.2146	3.2146
C2	2.2278		2.2278	1.3287	1.3287	2.6536	3.2146	1.0861	3.2146
C3	2.2278	2.2278		1.3287	2.6536	1.3287	3.2146	3.2146	1.0861
N4	2.6536	1.3287	1.3287		2.3684	2.3684	3.7397	2.0625	2.0625
N5	1.3287	1.3287	2.6536	2.3684		2.3684	2.0625	2.0625	3.7397
N6	1.3287	2.6536	1.3287	2.3684	2.3684		2.0625	3.7397	2.0625
H7	1.0861	3.2146	3.2146	3.7397	2.0625	2.0625		4.1090	4.1090
H8	3.2146	1.0861	3.2146	2.0625	2.0625	3.7397	4.1090		4.1090
H9	3.2146	3.2146	1.0861	2.0625	3.7397	2.0625	4.1090	4.1090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	113.932	C1	N6	C3	113.932
C2	N4	C3	113.932	N4	C2	N5	126.068
N4	C2	H8	116.966	N4	C3	N6	126.068
N4	C3	H9	116.966	N5	C1	N6	126.068
N5	C1	H7	116.966	N5	C2	H8	116.966
N6	C1	H7	116.966	N6	C3	H9	116.966

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

using model chemistry: mPW1PW91/6-311G*

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	0.048
2	C	0.048
3	C	0.048
4	N	-0.285
5	N	-0.285
6	N	-0.285
7	H	0.237
8	H	0.237
9	H	0.237

<r²>	107.355
(<r²>)^1/2	10.361

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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