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	hartrees
Energy at 0K	-206.483991
Energy at 298.15K	-206.493932
HF Energy	-206.483991
Nuclear repulsion energy	136.786360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3473	3473	0.97
2	A	3375	3375	9.15
3	A	2986	2986	31.04
4	A	1594	1594	44.73
5	A	1314	1314	0.56
6	A	898	898	14.95
7	A	822	822	1.71
8	A	542	542	10.77
9	A	290	290	53.18
10	E	3471	3471	0.89
10	E	3470	3470	0.83
11	E	3380	3380	3.85
11	E	3378	3378	3.72
12	E	1603	1603	22.58
12	E	1602	1602	22.52
13	E	1368	1368	18.70
13	E	1368	1368	18.61
14	E	1181	1181	41.77
14	E	1180	1180	41.86
15	E	1006	1006	50.29
15	E	1005	1005	49.86
16	E	858	858	193.69
16	E	857	857	192.46
17	E	429	429	33.17
17	E	428	428	33.81
18	E	254	254	17.99
18	E	248	248	18.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.369
H2	0.000	0.000	1.474
N3	0.000	1.406	-0.053
N4	1.218	-0.703	-0.053
N5	-1.218	-0.703	-0.053
H6	0.888	1.837	0.218
H7	1.147	-1.688	0.218
H8	-2.035	-0.150	0.218
H9	-0.044	1.455	-1.075
H10	1.282	-0.690	-1.075
H11	-1.238	-0.766	-1.075

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.1049	1.4682	1.4682	1.4682	2.0463	2.0463	2.0463	2.0509	2.0509	2.0509
H2	1.1049		2.0759	2.0759	2.0759	2.3964	2.3964	2.3964	2.9359	2.9359	2.9359
N3	1.4682	2.0759		2.4356	2.4356	1.0236	3.3108	2.5760	1.0245	2.6612	2.7010
N4	1.4682	2.0759	2.4356		2.4356	2.5760	1.0236	3.3108	2.7010	1.0245	2.6612
N5	1.4682	2.0759	2.4356	2.4356		3.3108	2.5760	1.0236	2.6612	2.7010	1.0245
H6	2.0463	2.3964	1.0236	2.5760	3.3108		3.5346	3.5346	1.6390	2.8659	3.6012
H7	2.0463	2.3964	3.3108	1.0236	2.5760	3.5346		3.5346	3.6012	1.6390	2.8659
H8	2.0463	2.3964	2.5760	3.3108	1.0236	3.5346	3.5346		2.8659	3.6012	1.6390
H9	2.0509	2.9359	1.0245	2.7010	2.6612	1.6390	3.6012	2.8659		2.5216	2.5216
H10	2.0509	2.9359	2.6612	1.0245	2.7010	2.8659	1.6390	3.6012	2.5216		2.5216
H11	2.0509	2.9359	2.7010	2.6612	1.0245	3.6012	2.8659	1.6390	2.5216	2.5216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.107	C1	N3	H9	109.437
C1	N4	H7	109.107	C1	N4	H10	109.437
C1	N5	H8	109.107	C1	N5	H11	109.437
H2	C1	N3	106.712	H2	C1	N4	106.712
H2	C1	N5	106.712	N3	C1	N4	112.084
N3	C1	N5	112.084	N4	C1	N5	112.084
H6	N3	H9	106.313	H7	N4	H10	106.313
H8	N5	H11	106.313

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B97D3/aug-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	0.771
2	H	-0.303
3	N	-0.038
4	N	-0.038
5	N	-0.038
6	H	-0.043
7	H	-0.043
8	H	-0.043
9	H	-0.075
10	H	-0.075
11	H	-0.075

	x	y	z	Total
	0.000	-0.000	-1.503	1.503
CHELPG
AIM
ESP

	x	y	z
x	7.497	0.000	-0.000
y	0.000	7.498	-0.000
z	-0.000	-0.000	6.519

<r²>	83.672
(<r²>)^1/2	9.147

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)