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	hartrees
Energy at 0K	-206.456106
Energy at 298.15K	-206.466299
HF Energy	-206.456106
Nuclear repulsion energy	137.869013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3575	3386	0.01
2	A	3470	3287	4.56
3	A	3111	2946	35.77
4	A	1680	1591	55.81
5	A	1383	1310	1.34
6	A	965	914	12.86
7	A	901	854	0.25
8	A	563	533	23.70
9	A	305	289	81.30
10	E	3575	3386	0.61
10	E	3575	3386	0.62
11	E	3474	3290	0.05
11	E	3474	3290	0.05
12	E	1694	1604	26.99
12	E	1694	1604	26.88
13	E	1436	1360	32.50
13	E	1436	1360	32.23
14	E	1247	1181	68.90
14	E	1247	1181	69.45
15	E	1072	1015	41.23
15	E	1072	1015	40.82
16	E	940	890	239.19
16	E	940	890	238.52
17	E	454	429	39.51
17	E	454	429	39.64
18	E	291	275	22.61
18	E	291	275	22.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.368
H2	0.000	0.000	1.463
N3	0.000	1.394	-0.055
N4	1.207	-0.697	-0.055
N5	-1.207	-0.697	-0.055
H6	0.878	1.821	0.237
H7	1.138	-1.671	0.237
H8	-2.016	-0.150	0.237
H9	-0.008	1.430	-1.075
H10	1.243	-0.708	-1.075
H11	-1.234	-0.722	-1.075

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0956	1.4565	1.4565	1.4565	2.0261	2.0261	2.0261	2.0317	2.0317	2.0317
H2	1.0956		2.0610	2.0610	2.0610	2.3646	2.3646	2.3646	2.9138	2.9138	2.9138
N3	1.4565	2.0610		2.4141	2.4141	1.0193	3.2824	2.5563	1.0211	2.6461	2.6538
N4	1.4565	2.0610	2.4141		2.4141	2.5563	1.0193	3.2824	2.6538	1.0211	2.6461
N5	1.4565	2.0610	2.4141	2.4141		3.2824	2.5563	1.0193	2.6461	2.6538	1.0211
H6	2.0261	2.3646	1.0193	2.5563	3.2824		3.5020	3.5020	1.6316	2.8726	3.5573
H7	2.0261	2.3646	3.2824	1.0193	2.5563	3.5020		3.5020	3.5573	1.6316	2.8726
H8	2.0261	2.3646	2.5563	3.2824	1.0193	3.5020	3.5020		2.8726	3.5573	1.6316
H9	2.0317	2.9138	1.0211	2.6538	2.6461	1.6316	3.5573	2.8726		2.4769	2.4769
H10	2.0317	2.9138	2.6461	1.0211	2.6538	2.8726	1.6316	3.5573	2.4769		2.4769
H11	2.0317	2.9138	2.6538	2.6461	1.0211	3.5573	2.8726	1.6316	2.4769	2.4769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.550	C1	N3	H9	108.907
C1	N4	H7	108.550	C1	N4	H10	108.907
C1	N5	H8	108.550	C1	N5	H11	108.907
H2	C1	N3	106.873	H2	C1	N4	106.873
H2	C1	N5	106.873	N3	C1	N4	111.940
N3	C1	N5	111.940	N4	C1	N5	111.940
H6	N3	H9	106.186	H7	N4	H10	106.186
H8	N5	H11	106.186

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: M06-2X/6-31G*

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	0.166
2	H	0.172
3	N	-0.727
4	N	-0.727
5	N	-0.727
6	H	0.324
7	H	0.324
8	H	0.324
9	H	0.291
10	H	0.291
11	H	0.291

	x	y	z
x	4.813	0.002	-0.001
y	0.002	4.812	-0.000
z	-0.001	-0.000	4.850

<r²>	81.844
(<r²>)^1/2	9.047

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)