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	hartrees
Energy at 0K	-39.500621
Energy at 298.15K	-39.510115
HF Energy	-39.500621
Nuclear repulsion energy	79.906804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3646	3531	0.07
2	A	3504	3393	3.15
3	A	3083	2985	48.85
4	A	1657	1605	52.91
5	A	1299	1258	11.27
6	A	885	857	10.69
7	A	652	631	112.61
8	A	517	501	3.13
9	A	290	281	40.66
10	E	3646	3531	0.02
10	E	3646	3531	0.02
11	E	3507	3396	1.86
11	E	3507	3396	1.86
12	E	1659	1607	37.21
12	E	1659	1607	37.19
13	E	1396	1352	28.93
13	E	1396	1352	28.93
14	E	1201	1163	95.45
14	E	1201	1163	95.49
15	E	1005	973	38.95
15	E	1005	973	38.95
16	E	641	621	344.64
16	E	641	621	344.67
17	E	416	403	89.99
17	E	416	402	90.02
18	E	206	199	43.50
18	E	206	199	43.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.373
H2	0.000	0.000	1.476
N3	0.000	1.417	-0.063
N4	1.227	-0.709	-0.063
N5	-1.227	-0.709	-0.063
H6	0.809	1.953	0.259
H7	1.287	-1.677	0.259
H8	-2.096	-0.276	0.259
H9	-0.207	1.560	-1.055
H10	1.455	-0.601	-1.055
H11	-1.248	-0.960	-1.055

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.1034	1.4827	1.4827	1.4827	2.1171	2.1171	2.1171	2.1250	2.1250	2.1250
H2	1.1034		2.0921	2.0921	2.0921	2.4392	2.4392	2.4392	2.9805	2.9805	2.9805
N3	1.4827	2.0921		2.4547	2.4547	1.0226	3.3669	2.7135	1.0235	2.6782	2.8619
N4	1.4827	2.0921	2.4547		2.4547	2.7135	1.0226	3.3669	2.8619	1.0235	2.6782
N5	1.4827	2.0921	2.4547	2.4547		3.3669	2.7135	1.0226	2.6782	2.8619	1.0235
H6	2.1171	2.4392	1.0226	2.7135	3.3669		3.6617	3.6617	1.7073	2.9437	3.8003
H7	2.1171	2.4392	3.3669	1.0226	2.7135	3.6617		3.6617	3.8003	1.7073	2.9437
H8	2.1171	2.4392	2.7135	3.3669	1.0226	3.6617	3.6617		2.9437	3.8003	1.7073
H9	2.1250	2.9805	1.0235	2.8619	2.6782	1.7073	3.8003	2.9437		2.7263	2.7263
H10	2.1250	2.9805	2.6782	1.0235	2.8619	2.9437	1.7073	3.8003	2.7263		2.7263
H11	2.1250	2.9805	2.8619	2.6782	1.0235	3.8003	2.9437	1.7073	2.7263	2.7263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	114.098	C1	N3	H9	114.731
C1	N4	H7	114.098	C1	N4	H10	114.731
C1	N5	H8	114.098	C1	N5	H11	114.731
H2	C1	N3	107.083	H2	C1	N4	107.083
H2	C1	N5	107.083	N3	C1	N4	111.750
N3	C1	N5	111.750	N4	C1	N5	111.750
H6	N3	H9	113.103	H7	N4	H10	113.103
H8	N5	H11	113.103

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B3LYP/CEP-31G

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	-0.374
2	H	0.196
3	N	-0.421
4	N	-0.421
5	N	-0.421
6	H	0.252
7	H	0.252
8	H	0.252
9	H	0.229
10	H	0.229
11	H	0.229

	x	y	z
x	5.063	0.000	-0.000
y	0.000	5.064	0.000
z	-0.000	0.000	4.628

<r²>	73.012
(<r²>)^1/2	8.545

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)