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	hartrees
Energy at 0K	-206.661065
Energy at 298.15K	-206.671043
HF Energy	-206.661065
Nuclear repulsion energy	137.542256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3551	3435	1.29
2	A	3465	3352	3.16
3	A	3034	2935	25.58
4	A	1641	1587	46.80
5	A	1342	1299	1.61
6	A	907	878	17.88
7	A	832	805	6.67
8	A	550	532	9.39
9	A	299	289	54.51
10	E	3551	3435	0.86
10	E	3551	3435	0.86
11	E	3468	3355	0.97
11	E	3468	3355	0.97
12	E	1648	1594	27.70
12	E	1648	1594	27.70
13	E	1412	1367	19.51
13	E	1412	1367	19.50
14	E	1205	1166	47.04
14	E	1205	1166	47.04
15	E	1025	992	52.34
15	E	1025	992	52.35
16	E	861	833	207.75
16	E	861	833	207.74
17	E	440	426	36.41
17	E	440	426	36.41
18	E	242	234	19.21
18	E	242	234	19.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.366
H2	0.000	0.000	1.458
N3	0.000	1.398	-0.054
N4	1.210	-0.699	-0.054
N5	-1.210	-0.699	-0.054
H6	0.865	1.847	0.226
H7	1.167	-1.673	0.226
H8	-2.032	-0.175	0.226
H9	-0.067	1.467	-1.065
H10	1.304	-0.676	-1.065
H11	-1.237	-0.792	-1.065

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0923	1.4594	1.4594	1.4594	2.0447	2.0447	2.0447	2.0505	2.0505	2.0505
H2	1.0923		2.0594	2.0594	2.0594	2.3833	2.3833	2.3833	2.9195	2.9195	2.9195
N3	1.4594	2.0594		2.4207	2.4207	1.0143	3.2967	2.5847	1.0152	2.6496	2.7102
N4	1.4594	2.0594	2.4207		2.4207	2.5847	1.0143	3.2967	2.7102	1.0152	2.6496
N5	1.4594	2.0594	2.4207	2.4207		3.2967	2.5847	1.0143	2.6496	2.7102	1.0152
H6	2.0447	2.3833	1.0143	2.5847	3.2967		3.5331	3.5331	1.6367	2.8677	3.6124
H7	2.0447	2.3833	3.2967	1.0143	2.5847	3.5331		3.5331	3.6124	1.6367	2.8677
H8	2.0447	2.3833	2.5847	3.2967	1.0143	3.5331	3.5331		2.8677	3.6124	1.6367
H9	2.0505	2.9195	1.0152	2.7102	2.6496	1.6367	3.6124	2.8677		2.5441	2.5441
H10	2.0505	2.9195	2.6496	1.0152	2.7102	2.8677	1.6367	3.6124	2.5441		2.5441
H11	2.0505	2.9195	2.7102	2.6496	1.0152	3.6124	2.8677	1.6367	2.5441	2.5441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	110.194	C1	N3	H9	110.632
C1	N4	H7	110.194	C1	N4	H10	110.632
C1	N5	H8	110.194	C1	N5	H11	110.632
H2	C1	N3	106.734	H2	C1	N4	106.734
H2	C1	N5	106.734	N3	C1	N4	112.065
N3	C1	N5	112.065	N4	C1	N5	112.065
H6	N3	H9	107.500	H7	N4	H10	107.500
H8	N5	H11	107.500

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B3LYPultrafine/aug-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	0.801
2	H	0.329
3	N	-0.490
4	N	-0.490
5	N	-0.490
6	H	0.050
7	H	0.050
8	H	0.050
9	H	0.063
10	H	0.063
11	H	0.063

<r²>	83.049
(<r²>)^1/2	9.113

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)