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	hartrees
Energy at 0K	-206.396162
Energy at 298.15K	-206.406053
HF Energy	-206.396162
Nuclear repulsion energy	137.025129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3467	3438	0.30
2	A	3377	3349	6.12
3	A	2949	2924	23.42
4	A	1583	1570	51.93
5	A	1301	1291	0.75
6	A	889	882	13.41
7	A	811	804	5.71
8	A	542	538	10.58
9	A	299	296	50.86
10	E	3467	3439	0.82
10	E	3467	3439	0.82
11	E	3381	3354	2.02
11	E	3381	3354	2.02
12	E	1593	1580	25.30
12	E	1593	1580	25.30
13	E	1358	1347	18.30
13	E	1358	1347	18.30
14	E	1173	1163	42.79
14	E	1173	1163	42.78
15	E	999	991	43.47
15	E	999	991	43.48
16	E	839	832	207.63
16	E	839	832	207.62
17	E	425	422	35.82
17	E	425	422	35.82
18	E	243	241	19.33
18	E	243	241	19.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.368
H2	0.000	0.000	1.471
N3	0.000	1.402	-0.052
N4	1.214	-0.701	-0.052
N5	-1.214	-0.701	-0.052
H6	0.886	1.841	0.215
H7	1.151	-1.688	0.215
H8	-2.037	-0.153	0.215
H9	-0.064	1.459	-1.074
H10	1.295	-0.674	-1.074
H11	-1.231	-0.785	-1.074

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.1032	1.4637	1.4637	1.4637	2.0485	2.0485	2.0485	2.0515	2.0515	2.0515
H2	1.1032		2.0703	2.0703	2.0703	2.3981	2.3981	2.3981	2.9336	2.9336	2.9336
N3	1.4637	2.0703		2.4286	2.4286	1.0240	3.3080	2.5767	1.0247	2.6515	2.7095
N4	1.4637	2.0703	2.4286		2.4286	2.5767	1.0240	3.3080	2.7095	1.0247	2.6515
N5	1.4637	2.0703	2.4286	2.4286		3.3080	2.5767	1.0240	2.6515	2.7095	1.0247
H6	2.0485	2.3981	1.0240	2.5767	3.3080		3.5382	3.5382	1.6456	2.8548	3.6104
H7	2.0485	2.3981	3.3080	1.0240	2.5767	3.5382		3.5382	3.6104	1.6456	2.8548
H8	2.0485	2.3981	2.5767	3.3080	1.0240	3.5382	3.5382		2.8548	3.6104	1.6456
H9	2.0515	2.9336	1.0247	2.7095	2.6515	1.6456	3.6104	2.8548		2.5290	2.5290
H10	2.0515	2.9336	2.6515	1.0247	2.7095	2.8548	1.6456	3.6104	2.5290		2.5290
H11	2.0515	2.9336	2.7095	2.6515	1.0247	3.6104	2.8548	1.6456	2.5290	2.5290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.596	C1	N3	H9	109.805
C1	N4	H7	109.596	C1	N4	H10	109.805
C1	N5	H8	109.596	C1	N5	H11	109.805
H2	C1	N3	106.675	H2	C1	N4	106.675
H2	C1	N5	106.675	N3	C1	N4	112.117
N3	C1	N5	112.117	N4	C1	N5	112.117
H6	N3	H9	106.881	H7	N4	H10	106.881
H8	N5	H11	106.881

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	1.302
2	H	0.080
3	N	-0.820
4	N	-0.820
5	N	-0.820
6	H	0.193
7	H	0.193
8	H	0.193
9	H	0.167
10	H	0.167
11	H	0.167

	x	y	z
x	7.373	0.001	-0.000
y	0.001	7.373	-0.000
z	-0.000	-0.000	6.431

<r²>	83.479
(<r²>)^1/2	9.137

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)