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	hartrees
Energy at 0K	-280.473127
Energy at 298.15K	-280.478734
HF Energy	-280.473127
Nuclear repulsion energy	212.038335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3163	3063	0.00
2	A₁'	1150	1114	0.00
3	A₁'	1000	969	0.00
4	A₂'	1399	1355	0.00
5	A₂'	1178	1140	0.00
6	A₂"	944	914	0.01
7	A₂"	757	733	30.60
8	E'	3158	3058	26.74
8	E'	3158	3058	26.75
9	E'	1588	1537	125.79
9	E'	1588	1537	125.76
10	E'	1436	1391	74.88
10	E'	1436	1391	74.92
11	E'	1192	1154	0.50
11	E'	1192	1154	0.51
12	E'	679	658	16.70
12	E'	679	658	16.70
13	E"	1044	1011	0.00
13	E"	1044	1011	0.00
14	E"	335	325	0.00
14	E"	335	325	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.397
C2	1.209	-0.698
C3	-1.209	-0.698
N4	0.000	-1.441
N5	1.248	0.720
N6	-1.248	0.720
H7	0.000	2.427
H8	2.102	-1.213
H9	-2.102	-1.213

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.4188	2.4188	2.8373	1.4192	1.4192	1.0302	3.3508	3.3508
C2	2.4188		2.4188	1.4192	1.4192	2.8373	3.3508	1.0302	3.3508
C3	2.4188	2.4188		1.4192	2.8373	1.4192	3.3508	3.3508	1.0302
N4	2.8373	1.4192	1.4192		2.4956	2.4956	3.8675	2.1138	2.1138
N5	1.4192	1.4192	2.8373	2.4956		2.4956	2.1138	2.1138	3.8675
N6	1.4192	2.8373	1.4192	2.4956	2.4956		2.1138	3.8675	2.1138
H7	1.0302	3.3508	3.3508	3.8675	2.1138	2.1138		4.2031	4.2031
H8	3.3508	1.0302	3.3508	2.1138	2.1138	3.8675	4.2031		4.2031
H9	3.3508	3.3508	1.0302	2.1138	3.8675	2.1138	4.2031	4.2031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	116.901	C1	N6	C3	116.901
C2	N4	C3	116.901	N4	C2	N5	123.099
N4	C2	H8	118.451	N4	C3	N6	123.099
N4	C3	H9	118.451	N5	C1	N6	123.099
N5	C1	H7	118.451	N5	C2	H8	118.451
N6	C1	H7	118.451	N6	C3	H9	118.451

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

using model chemistry: TPSSh/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
1	C	0.091
2	C	0.091
3	C	0.091
4	N	-0.200
5	N	-0.200
6	N	-0.200
7	H	0.109
8	H	0.109
9	H	0.109

<r²>	107.984
(<r²>)^1/2	10.392

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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