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	hartrees
Energy at 0K	-206.516950
Energy at 298.15K	-206.527234
HF Energy	-206.516950
Nuclear repulsion energy	137.950670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3591	3591	0.00
2	A	3499	3499	4.53
3	A	3093	3093	31.31
4	A	1699	1699	69.23
5	A	1384	1384	1.41
6	A	961	961	17.48
7	A	899	899	0.01
8	A	568	568	23.63
9	A	329	329	73.24
10	E	3591	3591	0.45
10	E	3591	3591	0.46
11	E	3502	3502	0.03
11	E	3502	3502	0.03
12	E	1710	1710	34.96
12	E	1710	1710	34.88
13	E	1437	1437	26.61
13	E	1436	1436	26.43
14	E	1246	1246	64.79
14	E	1246	1246	65.23
15	E	1069	1069	52.78
15	E	1068	1068	52.38
16	E	934	934	245.23
16	E	934	934	244.66
17	E	453	453	40.85
17	E	453	453	40.96
18	E	307	307	24.41
18	E	307	307	24.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.369
H2	0.000	0.000	1.463
N3	0.000	1.393	-0.055
N4	1.207	-0.697	-0.055
N5	-1.207	-0.697	-0.055
H6	0.876	1.823	0.229
H7	1.140	-1.670	0.229
H8	-2.017	-0.152	0.229
H9	-0.033	1.436	-1.071
H10	1.260	-0.690	-1.071
H11	-1.227	-0.746	-1.071

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0937	1.4562	1.4562	1.4562	2.0272	2.0272	2.0272	2.0340	2.0340	2.0340
H2	1.0937		2.0600	2.0600	2.0600	2.3691	2.3691	2.3691	2.9126	2.9126	2.9126
N3	1.4562	2.0600		2.4131	2.4131	1.0161	3.2810	2.5565	1.0177	2.6381	2.6678
N4	1.4562	2.0600	2.4131		2.4131	2.5565	1.0161	3.2810	2.6678	1.0177	2.6381
N5	1.4562	2.0600	2.4131	2.4131		3.2810	2.5565	1.0161	2.6381	2.6678	1.0177
H6	2.0272	2.3691	1.0161	2.5565	3.2810		3.5027	3.5027	1.6323	2.8546	3.5657
H7	2.0272	2.3691	3.2810	1.0161	2.5565	3.5027		3.5027	3.5657	1.6323	2.8546
H8	2.0272	2.3691	2.5565	3.2810	1.0161	3.5027	3.5027		2.8546	3.5657	1.6323
H9	2.0340	2.9126	1.0177	2.6678	2.6381	1.6323	3.5657	2.8546		2.4882	2.4882
H10	2.0340	2.9126	2.6381	1.0177	2.6678	2.8546	1.6323	3.5657	2.4882		2.4882
H11	2.0340	2.9126	2.6678	2.6381	1.0177	3.5657	2.8546	1.6323	2.4882	2.4882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.856	C1	N3	H9	109.328
C1	N4	H7	108.856	C1	N4	H10	109.328
C1	N5	H8	108.856	C1	N5	H11	109.328
H2	C1	N3	106.917	H2	C1	N4	106.917
H2	C1	N5	106.917	N3	C1	N4	111.900
N3	C1	N5	111.900	N4	C1	N5	111.900
H6	N3	H9	106.754	H7	N4	H10	106.754
H8	N5	H11	106.754

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: M06-2X/6-311G*

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	0.095
2	H	0.239
3	N	-0.739
4	N	-0.739
5	N	-0.739
6	H	0.332
7	H	0.332
8	H	0.332
9	H	0.295
10	H	0.295
11	H	0.295

	x	y	z
x	5.189	0.002	-0.001
y	0.002	5.186	0.000
z	-0.001	0.000	5.038

<r²>	82.041
(<r²>)^1/2	9.058

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)