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	hartrees
Energy at 0K	-206.533564
Energy at 298.15K	-206.543518
HF Energy	-206.533564
Nuclear repulsion energy	137.134767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3484	3431	0.00
2	A	3392	3340	7.99
3	A	2979	2934	29.17
4	A	1612	1587	46.16
5	A	1321	1301	0.80
6	A	899	886	17.06
7	A	817	804	1.58
8	A	549	541	10.96
9	A	298	293	51.81
10	E	3484	3431	0.92
10	E	3484	3431	0.92
11	E	3396	3344	2.78
11	E	3396	3344	2.78
12	E	1619	1595	22.48
12	E	1619	1595	22.49
13	E	1379	1358	18.82
13	E	1379	1358	18.82
14	E	1182	1164	38.72
14	E	1182	1164	38.73
15	E	1001	985	53.19
15	E	1001	985	53.16
16	E	853	840	202.88
16	E	853	840	202.88
17	E	432	426	33.37
17	E	432	426	33.37
18	E	249	245	18.98
18	E	249	245	18.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.369
H2	0.000	0.000	1.466
N3	0.000	1.403	-0.053
N4	1.215	-0.702	-0.053
N5	-1.215	-0.702	-0.053
H6	0.880	1.839	0.216
H7	1.153	-1.682	0.216
H8	-2.033	-0.157	0.216
H9	-0.057	1.456	-1.070
H10	1.289	-0.679	-1.070
H11	-1.232	-0.777	-1.070

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0973	1.4653	1.4653	1.4653	2.0445	2.0445	2.0445	2.0475	2.0475	2.0475
H2	1.0973		2.0683	2.0683	2.0683	2.3915	2.3915	2.3915	2.9246	2.9246	2.9246
N3	1.4653	2.0683		2.4303	2.4303	1.0184	3.3042	2.5768	1.0192	2.6512	2.7030
N4	1.4653	2.0683	2.4303		2.4303	2.5768	1.0184	3.3042	2.7030	1.0192	2.6512
N5	1.4653	2.0683	2.4303	2.4303		3.3042	2.5768	1.0184	2.6512	2.7030	1.0192
H6	2.0445	2.3915	1.0184	2.5768	3.3042		3.5313	3.5313	1.6364	2.8565	3.6002
H7	2.0445	2.3915	3.3042	1.0184	2.5768	3.5313		3.5313	3.6002	1.6364	2.8565
H8	2.0445	2.3915	2.5768	3.3042	1.0184	3.5313	3.5313		2.8565	3.6002	1.6364
H9	2.0475	2.9246	1.0192	2.7030	2.6512	1.6364	3.6002	2.8565		2.5238	2.5238
H10	2.0475	2.9246	2.6512	1.0192	2.7030	2.8565	1.6364	3.6002	2.5238		2.5238
H11	2.0475	2.9246	2.7030	2.6512	1.0192	3.6002	2.8565	1.6364	2.5238	2.5238

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.490	C1	N3	H9	109.692
C1	N4	H7	109.490	C1	N4	H10	109.692
C1	N5	H8	109.490	C1	N5	H11	109.692
H2	C1	N3	106.748	H2	C1	N4	106.748
H2	C1	N5	106.748	N3	C1	N4	112.051
N3	C1	N5	112.051	N4	C1	N5	112.052
H6	N3	H9	106.858	H7	N4	H10	106.858
H8	N5	H11	106.858

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B97D3/aug-cc-pVTZ

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	0.895
2	H	0.229
3	N	-0.447
4	N	-0.447
5	N	-0.447
6	H	0.027
7	H	0.027
8	H	0.027
9	H	0.045
10	H	0.045
11	H	0.045

	x	y	z
x	7.471	0.000	-0.000
y	0.000	7.472	-0.001
z	-0.000	-0.001	6.511

<r²>	83.315
(<r²>)^1/2	9.128

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)