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	hartrees
Energy at 0K	-278.692165
Energy at 298.15K	-278.697863
HF Energy	-278.692165
Nuclear repulsion energy	210.261314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3267	3097	0.00
2	A₁'	1192	1130	0.00
3	A₁'	986	935	0.00
4	A₂'	1422	1348	0.00
5	A₂'	1059	1004	0.00
6	A₂"	981	930	1.23
7	A₂"	785	744	47.71
8	E'	3257	3087	15.84
8	E'	3257	3087	15.86
9	E'	1542	1461	64.55
9	E'	1542	1461	64.50
10	E'	1444	1369	96.84
10	E'	1444	1369	96.94
11	E'	1169	1108	0.18
11	E'	1169	1108	0.19
12	E'	702	665	19.78
12	E'	702	665	19.75
13	E"	1065	1009	0.00
13	E"	1065	1009	0.00
14	E"	377	358	0.00
14	E"	377	358	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.397
C2	1.210	-0.699
C3	-1.210	-0.699
N4	0.000	-1.441
N5	1.248	0.720
N6	-1.248	0.720
H7	0.000	2.430
H8	2.104	-1.215
H9	-2.104	-1.215

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.4202	2.4202	2.8381	1.4195	1.4195	1.0324	3.3542	3.3542
C2	2.4202		2.4202	1.4195	1.4195	2.8381	3.3542	1.0324	3.3542
C3	2.4202	2.4202		1.4195	2.8381	1.4195	3.3542	3.3542	1.0324
N4	2.8381	1.4195	1.4195		2.4955	2.4955	3.8705	2.1163	2.1163
N5	1.4195	1.4195	2.8381	2.4955		2.4955	2.1163	2.1163	3.8705
N6	1.4195	2.8381	1.4195	2.4955	2.4955		2.1163	3.8705	2.1163
H7	1.0324	3.3542	3.3542	3.8705	2.1163	2.1163		4.2083	4.2083
H8	3.3542	1.0324	3.3542	2.1163	2.1163	3.8705	4.2083		4.2083
H9	3.3542	3.3542	1.0324	2.1163	3.8705	2.1163	4.2083	4.2083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	116.959	C1	N6	C3	116.959
C2	N4	C3	116.959	N4	C2	N5	123.041
N4	C2	H8	118.479	N4	C3	N6	123.041
N4	C3	H9	118.479	N5	C1	N6	123.041
N5	C1	H7	118.479	N5	C2	H8	118.479
N6	C1	H7	118.479	N6	C3	H9	118.479

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

using model chemistry: wB97X-D/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	0.208
2	C	0.208
3	C	0.208
4	N	-0.488
5	N	-0.488
6	N	-0.488
7	H	0.280
8	H	0.280
9	H	0.280

<r²>	109.637
(<r²>)^1/2	10.471

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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