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	hartrees
Energy at 0K	-206.483453
Energy at 298.15K	-206.493669
HF Energy	-206.483453
Nuclear repulsion energy	138.089453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3595	3424	0.52
2	A	3495	3329	1.30
3	A	3075	2929	36.54
4	A	1637	1559	48.52
5	A	1362	1297	1.87
6	A	949	904	12.42
7	A	887	845	0.08
8	A	569	542	19.64
9	A	312	297	60.98
10	E	3595	3424	1.50
10	E	3595	3424	1.52
11	E	3499	3332	0.27
11	E	3499	3332	0.27
12	E	1649	1571	26.86
12	E	1649	1570	26.73
13	E	1418	1351	26.99
13	E	1418	1351	27.17
14	E	1235	1177	58.34
14	E	1235	1176	58.84
15	E	1062	1012	33.77
15	E	1062	1011	33.62
16	E	921	877	217.67
16	E	921	877	217.26
17	E	453	432	34.61
17	E	453	431	34.71
18	E	293	279	18.70
18	E	293	279	18.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.371
H2	0.000	0.000	1.467
N3	0.000	1.392	-0.054
N4	1.205	-0.696	-0.054
N5	-1.205	-0.696	-0.054
H6	0.883	1.815	0.218
H7	1.131	-1.672	0.218
H8	-2.014	-0.143	0.218
H9	-0.032	1.426	-1.071
H10	1.251	-0.685	-1.071
H11	-1.219	-0.741	-1.071

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0966	1.4551	1.4551	1.4551	2.0244	2.0244	2.0244	2.0277	2.0277	2.0277
H2	1.0966		2.0618	2.0618	2.0618	2.3739	2.3739	2.3739	2.9112	2.9112	2.9112
N3	1.4551	2.0618		2.4106	2.4106	1.0162	3.2772	2.5464	1.0178	2.6289	2.6584
N4	1.4551	2.0618	2.4106		2.4106	2.5464	1.0162	3.2772	2.6584	1.0178	2.6289
N5	1.4551	2.0618	2.4106	2.4106		3.2772	2.5464	1.0162	2.6289	2.6584	1.0178
H6	2.0244	2.3739	1.0162	2.5464	3.2772		3.4963	3.4963	1.6278	2.8367	3.5512
H7	2.0244	2.3739	3.2772	1.0162	2.5464	3.4963		3.4963	3.5512	1.6278	2.8367
H8	2.0244	2.3739	2.5464	3.2772	1.0162	3.4963	3.4963		2.8367	3.5512	1.6278
H9	2.0277	2.9112	1.0178	2.6584	2.6289	1.6278	3.5512	2.8367		2.4702	2.4702
H10	2.0277	2.9112	2.6289	1.0178	2.6584	2.8367	1.6278	3.5512	2.4702		2.4702
H11	2.0277	2.9112	2.6584	2.6289	1.0178	3.5512	2.8367	1.6278	2.4702	2.4702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.698	C1	N3	H9	108.876
C1	N4	H7	108.699	C1	N4	H10	108.876
C1	N5	H8	108.699	C1	N5	H11	108.876
H2	C1	N3	106.966	H2	C1	N4	106.966
H2	C1	N5	106.966	N3	C1	N4	111.856
N3	C1	N5	111.856	N4	C1	N5	111.856
H6	N3	H9	106.319	H7	N4	H10	106.319
H8	N5	H11	106.319

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: M06-2X/6-31G(2df,p)

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	0.070
2	H	0.115
3	N	-0.541
4	N	-0.541
5	N	-0.541
6	H	0.253
7	H	0.253
8	H	0.253
9	H	0.226
10	H	0.226
11	H	0.226

	x	y	z
x	5.159	0.003	-0.001
y	0.003	5.159	0.000
z	-0.001	0.000	5.049

<r²>	81.454
(<r²>)^1/2	9.025

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)