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	hartrees
Energy at 0K	-280.346987
Energy at 298.15K	-280.352648
Nuclear repulsion energy	213.475828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3189	3052	0.00
2	A₁'	1165	1115	0.00
3	A₁'	1024	980	0.00
4	A₂'	1404	1344	0.00
5	A₂'	1206	1155	0.00
6	A₂"	964	923	0.03
7	A₂"	762	730	31.68
8	E'	3184	3048	25.69
8	E'	3184	3048	25.71
9	E'	1633	1563	152.95
9	E'	1633	1563	152.89
10	E'	1457	1395	61.82
10	E'	1457	1395	61.71
11	E'	1215	1163	0.83
11	E'	1215	1163	0.85
12	E'	685	655	17.77
12	E'	685	655	17.78
13	E"	1059	1013	0.00
13	E"	1059	1013	0.00
14	E"	345	331	0.00
14	E"	345	331	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.283
C2	1.111	-0.642
C3	-1.111	-0.642
N4	0.000	-1.362
N5	1.180	0.681
N6	-1.180	0.681
H7	0.000	2.366
H8	2.049	-1.183
H9	-2.049	-1.183

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2228	2.2228	2.6455	1.3245	1.3245	1.0828	3.2066	3.2066
C2	2.2228		2.2228	1.3245	1.3245	2.6455	3.2066	1.0828	3.2066
C3	2.2228	2.2228		1.3245	2.6455	1.3245	3.2066	3.2066	1.0828
N4	2.6455	1.3245	1.3245		2.3594	2.3594	3.7283	2.0570	2.0570
N5	1.3245	1.3245	2.6455	2.3594		2.3594	2.0570	2.0570	3.7283
N6	1.3245	2.6455	1.3245	2.3594	2.3594		2.0570	3.7283	2.0570
H7	1.0828	3.2066	3.2066	3.7283	2.0570	2.0570		4.0983	4.0983
H8	3.2066	1.0828	3.2066	2.0570	2.0570	3.7283	4.0983		4.0983
H9	3.2066	3.2066	1.0828	2.0570	3.7283	2.0570	4.0983	4.0983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	114.089	C1	N6	C3	114.089
C2	N4	C3	114.089	N4	C2	N5	125.911
N4	C2	H8	117.044	N4	C3	N6	125.911
N4	C3	H9	117.044	N5	C1	N6	125.911
N5	C1	H7	117.044	N5	C2	H8	117.044
N6	C1	H7	117.044	N6	C3	H9	117.044

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

using model chemistry: B1B95/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	0.050
2	C	0.050
3	C	0.050
4	N	-0.192
5	N	-0.192
6	N	-0.192
7	H	0.142
8	H	0.142
9	H	0.142

<r²>	106.767
(<r²>)^1/2	10.333

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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