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	hartrees
Energy at 0K	-206.523067
Energy at 298.15K	-206.533122
HF Energy	-206.523067
Nuclear repulsion energy	137.109275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3488	3437	0.78
2	A	3392	3343	7.32
3	A	2984	2941	35.44
4	A	1622	1598	55.90
5	A	1330	1311	1.70
6	A	906	893	18.76
7	A	823	811	1.40
8	A	557	549	16.77
9	A	322	318	59.35
10	E	3488	3438	0.95
10	E	3488	3438	0.95
11	E	3396	3347	2.01
11	E	3396	3347	2.01
12	E	1628	1604	24.46
12	E	1628	1604	24.46
13	E	1386	1366	21.60
13	E	1386	1366	21.60
14	E	1191	1174	40.50
14	E	1191	1174	40.51
15	E	1005	991	55.01
15	E	1005	991	55.02
16	E	854	842	232.94
16	E	854	842	232.94
17	E	436	430	36.12
17	E	436	430	36.12
18	E	272	268	21.73
18	E	272	268	21.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.369
H2	0.000	0.000	1.468
N3	0.000	1.403	-0.053
N4	1.215	-0.702	-0.053
N5	-1.215	-0.702	-0.053
H6	0.881	1.839	0.217
H7	1.152	-1.682	0.217
H8	-2.033	-0.156	0.217
H9	-0.061	1.455	-1.070
H10	1.290	-0.675	-1.070
H11	-1.230	-0.780	-1.070

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0985	1.4653	1.4653	1.4653	2.0447	2.0447	2.0447	2.0477	2.0477	2.0477
H2	1.0985		2.0694	2.0694	2.0694	2.3923	2.3923	2.3923	2.9262	2.9262	2.9262
N3	1.4653	2.0694		2.4301	2.4301	1.0194	3.3046	2.5764	1.0202	2.6489	2.7042
N4	1.4653	2.0694	2.4301		2.4301	2.5763	1.0194	3.3046	2.7042	1.0202	2.6489
N5	1.4653	2.0694	2.4301	2.4301		3.3046	2.5764	1.0194	2.6489	2.7042	1.0202
H6	2.0447	2.3923	1.0194	2.5763	3.3046		3.5317	3.5317	1.6405	2.8534	3.6015
H7	2.0447	2.3923	3.3046	1.0194	2.5764	3.5317		3.5317	3.6015	1.6405	2.8534
H8	2.0447	2.3923	2.5764	3.3046	1.0194	3.5317	3.5317		2.8534	3.6015	1.6405
H9	2.0477	2.9262	1.0202	2.7042	2.6489	1.6405	3.6015	2.8534		2.5222	2.5222
H10	2.0477	2.9262	2.6489	1.0202	2.7042	2.8534	1.6405	3.6015	2.5222		2.5222
H11	2.0477	2.9262	2.7042	2.6489	1.0202	3.6015	2.8534	1.6405	2.5222	2.5222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.447	C1	N3	H9	109.648
C1	N4	H7	109.447	C1	N4	H10	109.648
C1	N5	H8	109.447	C1	N5	H11	109.648
H2	C1	N3	106.763	H2	C1	N4	106.763
H2	C1	N5	106.763	N3	C1	N4	112.038
N3	C1	N5	112.038	N4	C1	N5	112.038
H6	N3	H9	107.090	H7	N4	H10	107.090
H8	N5	H11	107.090

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B97D3/TZVP

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	-0.104
2	H	0.129
3	N	-0.377
4	N	-0.377
5	N	-0.377
6	H	0.194
7	H	0.194
8	H	0.194
9	H	0.174
10	H	0.174
11	H	0.174

	x	y	z
x	6.255	0.000	0.000
y	0.000	6.256	-0.000
z	0.000	-0.000	5.702

<r²>	83.095
(<r²>)^1/2	9.116

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)