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	hartrees
Energy at 0K	-205.171711
Energy at 298.15K	-205.181678
HF Energy	-205.171711
Nuclear repulsion energy	136.624843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3521	3379	1.71
2	A	3407	3270	8.68
3	A	3099	2974	33.60
4	A	1707	1638	49.76
5	A	1371	1316	2.47
6	A	911	875	16.84
7	A	772	741	12.51
8	A	546	524	26.63
9	A	315	303	75.18
10	E	3520	3379	0.18
10	E	3520	3379	0.18
11	E	3411	3273	2.10
11	E	3411	3273	2.10
12	E	1711	1643	18.75
12	E	1711	1643	18.75
13	E	1422	1365	16.90
13	E	1422	1365	16.91
14	E	1230	1180	44.25
14	E	1230	1180	44.25
15	E	1045	1003	35.47
15	E	1045	1003	35.46
16	E	767	737	333.28
16	E	767	737	333.28
17	E	423	406	62.54
17	E	423	406	62.54
18	E	280	268	33.34
18	E	280	268	33.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.374
H2	0.000	0.000	1.468
N3	0.000	1.403	-0.059
N4	1.215	-0.701	-0.059
N5	-1.215	-0.701	-0.059
H6	0.852	1.877	0.256
H7	1.200	-1.676	0.256
H8	-2.051	-0.201	0.256
H9	-0.074	1.472	-1.080
H10	1.312	-0.672	-1.080
H11	-1.238	-0.800	-1.080

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0946	1.4678	1.4678	1.4678	2.0646	2.0646	2.0646	2.0707	2.0707	2.0707
H2	1.0946		2.0736	2.0736	2.0736	2.3912	2.3912	2.3912	2.9443	2.9443	2.9443
N3	1.4678	2.0736		2.4295	2.4295	1.0246	3.3194	2.6229	1.0265	2.6589	2.7259
N4	1.4678	2.0736	2.4295		2.4295	2.6229	1.0246	3.3194	2.7259	1.0265	2.6589
N5	1.4678	2.0736	2.4295	2.4295		3.3194	2.6229	1.0246	2.6589	2.7259	1.0265
H6	2.0646	2.3912	1.0246	2.6229	3.3194		3.5703	3.5703	1.6756	2.9148	3.6501
H7	2.0646	2.3912	3.3194	1.0246	2.6229	3.5703		3.5703	3.6501	1.6756	2.9148
H8	2.0646	2.3912	2.6229	3.3194	1.0246	3.5703	3.5703		2.9148	3.6501	1.6756
H9	2.0707	2.9443	1.0265	2.7259	2.6589	1.6756	3.6501	2.9148		2.5537	2.5537
H10	2.0707	2.9443	2.6589	1.0265	2.7259	2.9148	1.6756	3.6501	2.5537		2.5537
H11	2.0707	2.9443	2.7259	2.6589	1.0265	3.6501	2.9148	1.6756	2.5537	2.5537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	110.600	C1	N3	H9	110.989
C1	N4	H7	110.600	C1	N4	H10	110.989
C1	N5	H8	110.600	C1	N5	H11	110.989
H2	C1	N3	107.137	H2	C1	N4	107.137
H2	C1	N5	107.137	N3	C1	N4	111.701
N3	C1	N5	111.701	N4	C1	N5	111.701
H6	N3	H9	109.549	H7	N4	H10	109.549
H8	N5	H11	109.549

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: PBE1PBE/3-21G*

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	0.177
2	H	0.254
3	N	-0.694
4	N	-0.694
5	N	-0.694
6	H	0.289
7	H	0.289
8	H	0.289
9	H	0.262
10	H	0.262
11	H	0.262

<r²>	82.929
(<r²>)^1/2	9.107

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)