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	hartrees
Energy at 0K	-280.332460
Energy at 298.15K	-280.338132
Nuclear repulsion energy	212.179436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3204	3071	0.00
2	A₁'	1161	1113	0.00
3	A₁'	1026	983	0.00
4	A₂'	1395	1337	0.00
5	A₂'	1234	1182	0.00
6	A₂"	958	918	0.01
7	A₂"	760	728	32.01
8	E'	3200	3066	21.06
8	E'	3200	3066	21.05
9	E'	1636	1568	152.25
9	E'	1636	1568	152.26
10	E'	1451	1390	55.54
10	E'	1451	1390	55.55
11	E'	1214	1163	1.09
11	E'	1214	1163	1.09
12	E'	692	663	16.27
12	E'	692	663	16.26
13	E"	1054	1010	0.00
13	E"	1054	1010	0.00
14	E"	347	333	0.00
14	E"	347	333	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	-1.371
N5	1.187	0.685
N6	-1.187	0.685
H7	0.000	2.382
H8	2.063	-1.191
H9	-2.063	-1.191

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2356	2.2356	2.6613	1.3325	1.3325	1.0911	3.2270	3.2270
C2	2.2356		2.2356	1.3325	1.3325	2.6613	3.2270	1.0911	3.2270
C3	2.2356	2.2356		1.3325	2.6613	1.3325	3.2270	3.2270	1.0911
N4	2.6613	1.3325	1.3325		2.3740	2.3740	3.7525	2.0705	2.0705
N5	1.3325	1.3325	2.6613	2.3740		2.3740	2.0705	2.0705	3.7525
N6	1.3325	2.6613	1.3325	2.3740	2.3740		2.0705	3.7525	2.0705
H7	1.0911	3.2270	3.2270	3.7525	2.0705	2.0705		4.1255	4.1255
H8	3.2270	1.0911	3.2270	2.0705	2.0705	3.7525	4.1255		4.1255
H9	3.2270	3.2270	1.0911	2.0705	3.7525	2.0705	4.1255	4.1255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	114.045	C1	N6	C3	114.045
C2	N4	C3	114.045	N4	C2	N5	125.955
N4	C2	H8	117.022	N4	C3	N6	125.955
N4	C3	H9	117.022	N5	C1	N6	125.955
N5	C1	H7	117.022	N5	C2	H8	117.022
N6	C1	H7	117.022	N6	C3	H9	117.022

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

using model chemistry: mPW1PW91/aug-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	0.530
2	C	0.530
3	C	0.530
4	N	-0.322
5	N	-0.322
6	N	-0.322
7	H	-0.208
8	H	-0.208
9	H	-0.208

<r²>	108.110
(<r²>)^1/2	10.398

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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