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	hartrees
Energy at 0K	-206.655368
Energy at 298.15K	-206.665362
HF Energy	-206.655368
Nuclear repulsion energy	137.555750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3556	3556	1.48
2	A	3470	3470	2.88
3	A	3029	3029	25.46
4	A	1640	1640	50.15
5	A	1339	1339	1.90
6	A	908	908	16.74
7	A	831	831	7.68
8	A	556	556	9.72
9	A	303	303	54.95
10	E	3556	3556	0.96
10	E	3556	3556	0.96
11	E	3473	3473	0.84
11	E	3473	3473	0.84
12	E	1648	1648	28.71
12	E	1648	1648	28.71
13	E	1413	1413	19.66
13	E	1413	1413	19.66
14	E	1205	1205	48.36
14	E	1205	1205	48.35
15	E	1025	1025	51.80
15	E	1025	1025	51.81
16	E	859	859	211.43
16	E	859	859	211.45
17	E	440	440	37.22
17	E	440	440	37.22
18	E	247	247	20.36
18	E	247	247	20.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.367
H2	0.000	0.000	1.460
N3	0.000	1.397	-0.054
N4	1.210	-0.699	-0.054
N5	-1.210	-0.699	-0.054
H6	0.867	1.846	0.222
H7	1.165	-1.674	0.222
H8	-2.033	-0.172	0.222
H9	-0.072	1.466	-1.065
H10	1.306	-0.671	-1.065
H11	-1.234	-0.795	-1.065

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0928	1.4591	1.4591	1.4591	2.0451	2.0451	2.0451	2.0506	2.0506	2.0506
H2	1.0928		2.0598	2.0598	2.0598	2.3860	2.3860	2.3860	2.9203	2.9203	2.9203
N3	1.4591	2.0598		2.4198	2.4198	1.0149	3.2965	2.5827	1.0157	2.6465	2.7112
N4	1.4591	2.0598	2.4198		2.4198	2.5827	1.0149	3.2965	2.7112	1.0157	2.6465
N5	1.4591	2.0598	2.4198	2.4198		3.2965	2.5827	1.0149	2.6465	2.7112	1.0157
H6	2.0451	2.3860	1.0149	2.5827	3.2965		3.5332	3.5332	1.6375	2.8611	3.6123
H7	2.0451	2.3860	3.2965	1.0149	2.5827	3.5332		3.5332	3.6123	1.6375	2.8611
H8	2.0451	2.3860	2.5827	3.2965	1.0149	3.5332	3.5332		2.8611	3.6123	1.6375
H9	2.0506	2.9203	1.0157	2.7112	2.6465	1.6375	3.6123	2.8611		2.5428	2.5428
H10	2.0506	2.9203	2.6465	1.0157	2.7112	2.8611	1.6375	3.6123	2.5428		2.5428
H11	2.0506	2.9203	2.7112	2.6465	1.0157	3.6123	2.8611	1.6375	2.5428	2.5428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	110.212	C1	N3	H9	110.630
C1	N4	H7	110.212	C1	N4	H10	110.630
C1	N5	H8	110.212	C1	N5	H11	110.630
H2	C1	N3	106.765	H2	C1	N4	106.765
H2	C1	N5	106.765	N3	C1	N4	112.037
N3	C1	N5	112.037	N4	C1	N5	112.037
H6	N3	H9	107.495	H7	N4	H10	107.495
H8	N5	H11	107.495

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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	1.212
2	H	0.120
3	N	-0.845
4	N	-0.845
5	N	-0.845
6	H	0.214
7	H	0.214
8	H	0.214
9	H	0.187
10	H	0.187
11	H	0.187

	x	y	z
x	6.888	0.000	-0.000
y	0.000	6.889	-0.000
z	-0.000	-0.000	6.065

<r²>	83.018
(<r²>)^1/2	9.111

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)