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	hartrees
Energy at 0K	-278.790108
Energy at 298.15K	-278.796074
Nuclear repulsion energy	215.093864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3342	3042	0.00
2	A₁'	1250	1138	0.00
3	A₁'	1107	1007	0.00
4	A₂'	1515	1379	0.00
5	A₂'	1148	1044	0.00
6	A₂"	1088	990	1.31
7	A₂"	797	725	45.29
8	E'	3337	3037	31.77
8	E'	3337	3037	31.77
9	E'	1789	1628	244.61
9	E'	1789	1628	244.61
10	E'	1567	1426	112.13
10	E'	1567	1426	112.13
11	E'	1298	1182	1.27
11	E'	1298	1182	1.27
12	E'	750	682	19.14
12	E'	750	682	19.14
13	E"	1183	1077	0.00
13	E"	1183	1077	0.00
14	E"	416	379	0.00
14	E"	416	379	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.276
C2	1.105	-0.638
C3	-1.105	-0.638
N4	0.000	-1.350
N5	1.169	0.675
N6	-1.169	0.675
H7	0.000	2.350
H8	2.035	-1.175
H9	-2.035	-1.175

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2099	2.2099	2.6259	1.3145	1.3145	1.0739	3.1855	3.1855
C2	2.2099		2.2099	1.3145	1.3145	2.6259	3.1855	1.0739	3.1855
C3	2.2099	2.2099		1.3145	2.6259	1.3145	3.1855	3.1855	1.0739
N4	2.6259	1.3145	1.3145		2.3383	2.3383	3.6998	2.0425	2.0425
N5	1.3145	1.3145	2.6259	2.3383		2.3383	2.0425	2.0425	3.6998
N6	1.3145	2.6259	1.3145	2.3383	2.3383		2.0425	3.6998	2.0425
H7	1.0739	3.1855	3.1855	3.6998	2.0425	2.0425		4.0699	4.0699
H8	3.1855	1.0739	3.1855	2.0425	2.0425	3.6998	4.0699		4.0699
H9	3.1855	3.1855	1.0739	2.0425	3.6998	2.0425	4.0699	4.0699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	114.401	C1	N6	C3	114.401
C2	N4	C3	114.401	N4	C2	N5	125.599
N4	C2	H8	117.200	N4	C3	N6	125.599
N4	C3	H9	117.200	N5	C1	N6	125.599
N5	C1	H7	117.200	N5	C2	H8	117.200
N6	C1	H7	117.200	N6	C3	H9	117.200

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

using model chemistry: HF/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	CHELPG	AIM	ESP
1	C	0.094	0.940	1.529	0.892
2	C	0.094	0.948	1.529	0.891
3	C	0.094	0.948	1.529	0.895
4	N	-0.262	-0.936	-1.583	-0.915
5	N	-0.262	-0.934	-1.583	-0.915
6	N	-0.262	-0.934	-1.583	-0.915
7	H	0.168	-0.009	0.050	0.022
8	H	0.168	-0.012	0.050	0.023
9	H	0.168	-0.012	0.050	0.021

<r²>	105.731
(<r²>)^1/2	10.283

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

using model chemistry: HF/cc-pVTZ

States and conformations

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