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	hartrees
Energy at 0K	-39.513384
Energy at 298.15K	-39.523016
HF Energy	-39.513384
Nuclear repulsion energy	80.240428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3605	3513	0.57
2	A	3463	3375	6.29
3	A	3031	2954	53.84
4	A	1670	1627	62.50
5	A	1304	1271	9.17
6	A	891	868	11.00
7	A	670	653	100.70
8	A	529	515	0.34
9	A	321	313	33.25
10	E	3605	3513	0.63
10	E	3605	3513	0.63
11	E	3466	3378	4.11
11	E	3466	3378	4.11
12	E	1669	1627	42.30
12	E	1669	1627	42.28
13	E	1405	1370	27.22
13	E	1405	1370	27.21
14	E	1210	1179	74.18
14	E	1210	1179	74.20
15	E	1008	982	46.41
15	E	1008	982	46.43
16	E	660	643	332.53
16	E	660	643	332.56
17	E	417	406	67.70
17	E	417	406	67.71
18	E	207	201	36.83
18	E	207	201	36.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.378
H2	0.000	0.000	1.476
N3	0.000	1.412	-0.061
N4	1.223	-0.706	-0.061
N5	-1.223	-0.706	-0.061
H6	0.826	1.936	0.222
H7	1.263	-1.683	0.222
H8	-2.089	-0.252	0.222
H9	-0.240	1.543	-1.043
H10	1.456	-0.564	-1.043
H11	-1.217	-0.979	-1.043

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0976	1.4790	1.4790	1.4790	2.1104	2.1104	2.1104	2.1116	2.1116	2.1116
H2	1.0976		2.0873	2.0873	2.0873	2.4496	2.4496	2.4496	2.9636	2.9636	2.9636
N3	1.4790	2.0873		2.4460	2.4460	1.0183	3.3554	2.6865	1.0188	2.6441	2.8571
N4	1.4790	2.0873	2.4460		2.4460	2.6865	1.0183	3.3554	2.8571	1.0188	2.6441
N5	1.4790	2.0873	2.4460	2.4460		3.3554	2.6865	1.0183	2.6441	2.8571	1.0188
H6	2.1104	2.4496	1.0183	2.6865	3.3554		3.6453	3.6453	1.7000	2.8719	3.7777
H7	2.1104	2.4496	3.3554	1.0183	2.6865	3.6453		3.6453	3.7777	1.7000	2.8719
H8	2.1104	2.4496	2.6865	3.3554	1.0183	3.6453	3.6453		2.8719	3.7777	1.7000
H9	2.1116	2.9636	1.0188	2.8571	2.6441	1.7000	3.7777	2.8719		2.7054	2.7054
H10	2.1116	2.9636	2.6441	1.0188	2.8571	2.8719	1.7000	3.7777	2.7054		2.7054
H11	2.1116	2.9636	2.8571	2.6441	1.0188	3.7777	2.8719	1.7000	2.7054	2.7054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	114.088	C1	N3	H9	114.160
C1	N4	H7	114.088	C1	N4	H10	114.160
C1	N5	H8	114.088	C1	N5	H11	114.160
H2	C1	N3	107.286	H2	C1	N4	107.286
H2	C1	N5	107.286	N3	C1	N4	111.566
N3	C1	N5	111.566	N4	C1	N5	111.566
H6	N3	H9	113.132	H7	N4	H10	113.132
H8	N5	H11	113.132

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B3LYP/CEP-121G

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	-0.138
2	H	0.155
3	N	-0.518
4	N	-0.518
5	N	-0.518
6	H	0.267
7	H	0.267
8	H	0.267
9	H	0.244
10	H	0.244
11	H	0.244

	x	y	z
x	5.670	0.000	-0.000
y	0.000	5.670	0.000
z	-0.000	0.000	5.300

<r²>	72.685
(<r²>)^1/2	8.526

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)