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	hartrees
Energy at 0K	-206.469468
Energy at 298.15K	-206.479091
HF Energy	-206.469468
Nuclear repulsion energy	136.656730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3738	3738	1.46
2	A	3594	3594	0.32
3	A	3135	3135	62.32
4	A	1685	1685	58.58
5	A	1326	1326	18.43
6	A	921	921	6.63
7	A	656	656	122.63
8	A	532	532	17.30
9	A	319	319	32.02
10	E	3739	3739	1.37
10	E	3739	3739	1.38
11	E	3598	3598	0.52
11	E	3598	3598	0.52
12	E	1686	1686	52.06
12	E	1686	1686	52.07
13	E	1429	1429	28.42
13	E	1429	1429	28.42
14	E	1245	1245	99.39
14	E	1245	1245	99.41
15	E	1042	1042	27.05
15	E	1042	1042	27.01
16	E	643	643	347.11
16	E	643	643	347.02
17	E	430	430	99.38
17	E	430	430	99.32
18	E	214	214	47.18
18	E	214	214	47.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.374
H2	0.000	0.000	1.467
N3	0.000	1.398	-0.064
N4	1.210	-0.699	-0.064
N5	-1.210	-0.699	-0.064
H6	0.800	1.937	0.244
H7	1.278	-1.662	0.244
H8	-2.078	-0.276	0.244
H9	-0.250	1.543	-1.035
H10	1.461	-0.555	-1.035
H11	-1.211	-0.988	-1.035

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0934	1.4644	1.4644	1.4644	2.1002	2.1002	2.1002	2.1045	2.1045	2.1045
H2	1.0934		2.0728	2.0728	2.0728	2.4270	2.4270	2.4270	2.9506	2.9506	2.9506
N3	1.4644	2.0728		2.4206	2.4206	1.0132	3.3297	2.6855	1.0139	2.6254	2.8462
N4	1.4644	2.0728	2.4206		2.4206	2.6855	1.0132	3.3297	2.8462	1.0139	2.6254
N5	1.4644	2.0728	2.4206	2.4206		3.3297	2.6855	1.0132	2.6254	2.8462	1.0139
H6	2.1002	2.4270	1.0132	2.6855	3.3297		3.6307	3.6307	1.7014	2.8786	3.7735
H7	2.1002	2.4270	3.3297	1.0132	2.6855	3.6307		3.6307	3.7735	1.7014	2.8786
H8	2.1002	2.4270	2.6855	3.3297	1.0132	3.6307	3.6307		2.8786	3.7735	1.7014
H9	2.1045	2.9506	1.0139	2.8462	2.6254	1.7014	3.7735	2.8786		2.7071	2.7071
H10	2.1045	2.9506	2.6254	1.0139	2.8462	2.8786	1.7014	3.7735	2.7071		2.7071
H11	2.1045	2.9506	2.8462	2.6254	1.0139	3.7735	2.8786	1.7014	2.7071	2.7071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	114.700	C1	N3	H9	115.029
C1	N4	H7	114.700	C1	N4	H10	115.029
C1	N5	H8	114.700	C1	N5	H11	115.029
H2	C1	N3	107.376	H2	C1	N4	107.376
H2	C1	N5	107.376	N3	C1	N4	111.483
N3	C1	N5	111.483	N4	C1	N5	111.483
H6	N3	H9	114.140	H7	N4	H10	114.140
H8	N5	H11	114.140

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: wB97X-D/LANL2DZ

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	-0.110
2	H	0.219
3	N	-0.609
4	N	-0.609
5	N	-0.609
6	H	0.299
7	H	0.299
8	H	0.299
9	H	0.274
10	H	0.274
11	H	0.274

	x	y	z
x	4.720	-0.000	-0.001
y	-0.000	4.720	-0.001
z	-0.001	-0.001	4.489

<r²>	83.502
(<r²>)^1/2	9.138

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: wB97X-D/LANL2DZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)