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	hartrees
Energy at 0K	-206.393870
Energy at 298.15K	-206.403813
HF Energy	-206.393870
Nuclear repulsion energy	137.056211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3453	3429	0.40
2	A	3362	3339	7.94
3	A	2947	2927	29.41
4	A	1584	1573	48.03
5	A	1312	1303	0.86
6	A	900	894	13.53
7	A	824	819	1.06
8	A	545	541	13.84
9	A	297	295	50.17
10	E	3453	3429	0.86
10	E	3453	3429	0.86
11	E	3367	3344	2.10
11	E	3367	3344	2.10
12	E	1594	1583	21.34
12	E	1594	1583	21.34
13	E	1359	1349	18.52
13	E	1359	1349	18.52
14	E	1180	1172	39.79
14	E	1180	1172	39.80
15	E	1004	997	41.97
15	E	1004	997	42.00
16	E	857	851	222.73
16	E	857	851	222.73
17	E	424	421	33.52
17	E	424	421	33.52
18	E	252	251	19.35
18	E	252	251	19.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.367
H2	0.000	0.000	1.471
N3	0.000	1.403	-0.052
N4	1.215	-0.702	-0.052
N5	-1.215	-0.702	-0.052
H6	0.893	1.829	0.212
H7	1.137	-1.688	0.212
H8	-2.031	-0.141	0.212
H9	-0.050	1.448	-1.075
H10	1.279	-0.680	-1.075
H11	-1.229	-0.767	-1.075

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.1034	1.4646	1.4646	1.4646	2.0415	2.0415	2.0415	2.0440	2.0440	2.0440
H2	1.1034		2.0706	2.0706	2.0706	2.3932	2.3932	2.3932	2.9287	2.9287	2.9287
N3	1.4646	2.0706		2.4307	2.4307	1.0241	3.3047	2.5648	1.0251	2.6503	2.6959
N4	1.4646	2.0706	2.4307		2.4307	2.5648	1.0241	3.3047	2.6959	1.0251	2.6503
N5	1.4646	2.0706	2.4307	2.4307		3.3047	2.5648	1.0241	2.6503	2.6959	1.0251
H6	2.0415	2.3932	1.0241	2.5648	3.3047		3.5257	3.5257	1.6406	2.8465	3.5917
H7	2.0415	2.3932	3.3047	1.0241	2.5648	3.5257		3.5257	3.5917	1.6406	2.8465
H8	2.0415	2.3932	2.5648	3.3047	1.0241	3.5257	3.5257		2.8465	3.5917	1.6406
H9	2.0440	2.9287	1.0251	2.6959	2.6503	1.6406	3.5917	2.8465		2.5091	2.5091
H10	2.0440	2.9287	2.6503	1.0251	2.6959	2.8465	1.6406	3.5917	2.5091		2.5091
H11	2.0440	2.9287	2.6959	2.6503	1.0251	3.5917	2.8465	1.6406	2.5091	2.5091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.941	C1	N3	H9	109.087
C1	N4	H7	108.941	C1	N4	H10	109.087
C1	N5	H8	108.941	C1	N5	H11	109.087
H2	C1	N3	106.626	H2	C1	N4	106.626
H2	C1	N5	106.626	N3	C1	N4	112.160
N3	C1	N5	112.160	N4	C1	N5	112.160
H6	N3	H9	106.369	H7	N4	H10	106.369
H8	N5	H11	106.369

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: PBEPBE/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	0.117
2	H	0.078
3	N	-0.288
4	N	-0.288
5	N	-0.288
6	H	0.125
7	H	0.125
8	H	0.125
9	H	0.098
10	H	0.098
11	H	0.098

<r²>	82.957
(<r²>)^1/2	9.108

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)