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	hartrees
Energy at 0K	-206.357237
Energy at 298.15K	-206.367452
HF Energy	-206.140064
Nuclear repulsion energy	137.521036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3540	3391	0.69
2	A	3448	3302	7.08
3	A	3065	2936	39.54
4	A	1640	1571	41.55
5	A	1372	1314	0.63
6	A	961	920	8.93
7	A	886	848	0.72
8	A	559	536	19.02
9	A	311	298	62.23
10	E	3540	3391	0.23
10	E	3540	3391	0.26
11	E	3453	3307	0.61
11	E	3453	3307	0.61
12	E	1652	1582	18.66
12	E	1652	1582	18.66
13	E	1421	1361	26.87
13	E	1421	1361	26.87
14	E	1235	1182	56.48
14	E	1235	1182	56.48
15	E	1067	1022	46.27
15	E	1067	1022	46.28
16	E	939	899	197.45
16	E	939	899	197.46
17	E	443	424	34.97
17	E	443	424	34.97
18	E	294	282	18.87
18	E	294	282	18.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.368
H2	0.000	0.000	1.471
N3	0.000	1.398	-0.054
N4	1.211	-0.699	-0.054
N5	-1.211	-0.699	-0.054
H6	0.890	1.816	0.231
H7	1.128	-1.678	0.231
H8	-2.017	-0.137	0.231
H9	0.013	1.424	-1.079
H10	1.227	-0.723	-1.079
H11	-1.239	-0.701	-1.079

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.1032	1.4605	1.4605	1.4605	2.0266	2.0266	2.0266	2.0301	2.0301	2.0301
H2	1.1032		2.0694	2.0694	2.0694	2.3720	2.3720	2.3720	2.9209	2.9209	2.9209
N3	1.4605	2.0694		2.4216	2.4216	1.0235	3.2890	2.5512	1.0252	2.6556	2.6442
N4	1.4605	2.0694	2.4216		2.4216	2.5512	1.0235	3.2890	2.6442	1.0252	2.6556
N5	1.4605	2.0694	2.4216	2.4216		3.2890	2.5512	1.0235	2.6556	2.6442	1.0252
H6	2.0266	2.3720	1.0235	2.5512	3.2890		3.5022	3.5022	1.6249	2.8764	3.5472
H7	2.0266	2.3720	3.2890	1.0235	2.5512	3.5022		3.5022	3.5472	1.6249	2.8764
H8	2.0266	2.3720	2.5512	3.2890	1.0235	3.5022	3.5022		2.8764	3.5472	1.6249
H9	2.0301	2.9209	1.0252	2.6442	2.6556	1.6249	3.5472	2.8764		2.4658	2.4658
H10	2.0301	2.9209	2.6556	1.0252	2.6442	2.8764	1.6249	3.5472	2.4658		2.4658
H11	2.0301	2.9209	2.6442	2.6556	1.0252	3.5472	2.8764	1.6249	2.4658	2.4658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.054	C1	N3	H9	108.233
C1	N4	H7	108.054	C1	N4	H10	108.233
C1	N5	H8	108.054	C1	N5	H11	108.233
H2	C1	N3	106.812	H2	C1	N4	106.812
H2	C1	N5	106.812	N3	C1	N4	111.995
N3	C1	N5	111.995	N4	C1	N5	111.995
H6	N3	H9	104.953	H7	N4	H10	104.953
H8	N5	H11	104.953

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B2PLYP/cc-pVDZ

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	0.085
2	H	0.031
3	N	-0.179
4	N	-0.179
5	N	-0.179
6	H	0.083
7	H	0.083
8	H	0.083
9	H	0.057
10	H	0.057
11	H	0.057

<r²>	82.090
(<r²>)^1/2	9.060

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)