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	hartrees
Energy at 0K	-206.391494
Energy at 298.15K	-206.401383
HF Energy	-206.391494
Nuclear repulsion energy	137.359250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3695	3695	2.63
2	A	3560	3560	0.18
3	A	3100	3100	50.81
4	A	1686	1686	59.96
5	A	1336	1336	14.24
6	A	930	930	9.15
7	A	687	687	124.90
8	A	545	545	3.74
9	A	345	345	29.12
10	E	3695	3695	2.35
10	E	3695	3695	2.35
11	E	3564	3564	0.73
11	E	3564	3564	0.69
12	E	1688	1688	40.29
12	E	1688	1688	40.18
13	E	1441	1441	29.50
13	E	1441	1441	29.24
14	E	1250	1250	89.17
14	E	1249	1249	88.56
15	E	1046	1046	27.93
15	E	1046	1046	27.89
16	E	665	665	350.31
16	E	665	665	350.38
17	E	442	442	92.21
17	E	442	442	92.26
18	E	268	268	45.64
18	E	268	268	45.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.373
H2	0.000	0.000	1.467
N3	0.000	1.388	-0.063
N4	1.202	-0.694	-0.063
N5	-1.202	-0.694	-0.063
H6	0.801	1.928	0.239
H7	1.269	-1.658	0.239
H8	-2.071	-0.270	0.239
H9	-0.244	1.526	-1.036
H10	1.444	-0.552	-1.036
H11	-1.200	-0.974	-1.036

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0938	1.4551	1.4551	1.4551	2.0926	2.0926	2.0926	2.0920	2.0920	2.0920
H2	1.0938		2.0658	2.0658	2.0658	2.4228	2.4228	2.4228	2.9422	2.9422	2.9422
N3	1.4551	2.0658		2.4046	2.4046	1.0123	3.3141	2.6701	1.0133	2.6071	2.8231
N4	1.4551	2.0658	2.4046		2.4046	2.6701	1.0123	3.3141	2.8231	1.0133	2.6071
N5	1.4551	2.0658	2.4046	2.4046		3.3141	2.6701	1.0123	2.6071	2.8231	1.0133
H6	2.0926	2.4228	1.0123	2.6701	3.3141		3.6170	3.6170	1.6971	2.8620	3.7493
H7	2.0926	2.4228	3.3141	1.0123	2.6701	3.6170		3.6170	3.7493	1.6971	2.8620
H8	2.0926	2.4228	2.6701	3.3141	1.0123	3.6170	3.6170		2.8620	3.7493	1.6971
H9	2.0920	2.9422	1.0133	2.8231	2.6071	1.6971	3.7493	2.8620		2.6772	2.6772
H10	2.0920	2.9422	2.6071	1.0133	2.8231	2.8620	1.6971	3.7493	2.6772		2.6772
H11	2.0920	2.9422	2.8231	2.6071	1.0133	3.7493	2.8620	1.6971	2.6772	2.6772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	114.830	C1	N3	H9	114.701
C1	N4	H7	114.830	C1	N4	H10	114.701
C1	N5	H8	114.830	C1	N5	H11	114.701
H2	C1	N3	107.434	H2	C1	N4	107.434
H2	C1	N5	107.434	N3	C1	N4	111.430
N3	C1	N5	111.430	N4	C1	N5	111.430
H6	N3	H9	113.821	H7	N4	H10	113.821
H8	N5	H11	113.821

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: M06-2X/6-31G

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	0.181
2	H	0.178
3	N	-0.706
4	N	-0.706
5	N	-0.706
6	H	0.305
7	H	0.305
8	H	0.305
9	H	0.281
10	H	0.281
11	H	0.281

	x	y	z
x	4.617	0.002	-0.001
y	0.002	4.620	-0.001
z	-0.001	-0.001	4.440

<r²>	82.766
(<r²>)^1/2	9.098

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: M06-2X/6-31G

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)