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	hartrees
Energy at 0K	-278.679824
Energy at 298.15K	-278.685460
Nuclear repulsion energy	210.195169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3248	3102	0.00
2	A₁'	1178	1125	0.00
3	A₁'	971	927	0.00
4	A₂'	1410	1346	0.00
5	A₂'	1064	1016	0.00
6	A₂"	968	924	1.76
7	A₂"	780	745	42.50
8	E'	3238	3092	19.71
8	E'	3238	3092	19.72
9	E'	1516	1447	56.26
9	E'	1516	1447	56.20
10	E'	1428	1363	98.21
10	E'	1428	1363	98.28
11	E'	1156	1104	0.33
11	E'	1156	1104	0.34
12	E'	686	655	18.83
12	E'	686	655	18.84
13	E"	1053	1006	0.00
13	E"	1053	1006	0.00
14	E"	363	347	0.00
14	E"	363	347	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.312
C2	1.136	-0.656
C3	-1.136	-0.656
N4	0.000	-1.379
N5	1.194	0.689
N6	-1.194	0.689
H7	0.000	2.393
H8	2.072	-1.196
H9	-2.072	-1.196

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2729	2.2729	2.6910	1.3467	1.3467	1.0807	3.2540	3.2540
C2	2.2729		2.2729	1.3467	1.3467	2.6910	3.2540	1.0807	3.2540
C3	2.2729	2.2729		1.3467	2.6910	1.3467	3.2540	3.2540	1.0807
N4	2.6910	1.3467	1.3467		2.3881	2.3881	3.7718	2.0804	2.0804
N5	1.3467	1.3467	2.6910	2.3881		2.3881	2.0804	2.0804	3.7718
N6	1.3467	2.6910	1.3467	2.3881	2.3881		2.0804	3.7718	2.0804
H7	1.0807	3.2540	3.2540	3.7718	2.0804	2.0804		4.1448	4.1448
H8	3.2540	1.0807	3.2540	2.0804	2.0804	3.7718	4.1448		4.1448
H9	3.2540	3.2540	1.0807	2.0804	3.7718	2.0804	4.1448	4.1448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	115.096	C1	N6	C3	115.096
C2	N4	C3	115.097	N4	C2	N5	124.903
N4	C2	H8	117.548	N4	C3	N6	124.903
N4	C3	H9	117.548	N5	C1	N6	124.904
N5	C1	H7	117.548	N5	C2	H8	117.548
N6	C1	H7	117.548	N6	C3	H9	117.548

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

using model chemistry: B1B95/3-21G*

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	0.203
2	C	0.203
3	C	0.203
4	N	-0.473
5	N	-0.473
6	N	-0.473
7	H	0.270
8	H	0.270
9	H	0.270

<r²>	109.679
(<r²>)^1/2	10.473

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

using model chemistry: B1B95/3-21G*

States and conformations

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