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	hartrees
Energy at 0K	-206.598773
Energy at 298.15K	-206.608853
HF Energy	-206.598773
Nuclear repulsion energy	138.285128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3595	3448	0.23
2	A	3503	3360	3.21
3	A	3052	2927	31.58
4	A	1645	1578	48.75
5	A	1359	1303	2.13
6	A	927	889	14.99
7	A	860	825	4.02
8	A	561	538	13.78
9	A	302	290	56.05
10	E	3595	3448	0.56
10	E	3595	3448	0.56
11	E	3507	3364	0.27
11	E	3507	3364	0.27
12	E	1654	1586	27.79
12	E	1654	1586	27.79
13	E	1418	1360	22.07
13	E	1418	1360	22.08
14	E	1227	1177	52.57
14	E	1227	1177	52.58
15	E	1050	1007	44.07
15	E	1050	1007	44.07
16	E	888	852	220.68
16	E	888	852	220.68
17	E	442	424	37.08
17	E	442	424	37.08
18	E	260	249	19.98
18	E	260	249	19.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.366
H2	0.000	0.000	1.459
N3	0.000	1.390	-0.053
N4	1.204	-0.695	-0.053
N5	-1.204	-0.695	-0.053
H6	0.873	1.825	0.218
H7	1.143	-1.669	0.218
H8	-2.017	-0.156	0.218
H9	-0.056	1.444	-1.064
H10	1.278	-0.674	-1.064
H11	-1.223	-0.770	-1.064

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0932	1.4514	1.4514	1.4514	2.0281	2.0281	2.0281	2.0325	2.0325	2.0325
H2	1.0932		2.0536	2.0536	2.0536	2.3730	2.3730	2.3730	2.9072	2.9072	2.9072
N3	1.4514	2.0536		2.4071	2.4071	1.0126	3.2763	2.5553	1.0137	2.6294	2.6798
N4	1.4514	2.0536	2.4071		2.4071	2.5553	1.0126	3.2763	2.6798	1.0137	2.6294
N5	1.4514	2.0536	2.4071	2.4071		3.2763	2.5553	1.0126	2.6294	2.6798	1.0137
H6	2.0281	2.3730	1.0126	2.5553	3.2763		3.5035	3.5035	1.6282	2.8370	3.5733
H7	2.0281	2.3730	3.2763	1.0126	2.5553	3.5035		3.5035	3.5733	1.6282	2.8370
H8	2.0281	2.3730	2.5553	3.2763	1.0126	3.5035	3.5035		2.8370	3.5733	1.6282
H9	2.0325	2.9072	1.0137	2.6798	2.6294	1.6282	3.5733	2.8370		2.5027	2.5027
H10	2.0325	2.9072	2.6294	1.0137	2.6798	2.8370	1.6282	3.5733	2.5027		2.5027
H11	2.0325	2.9072	2.6798	2.6294	1.0137	3.5733	2.8370	1.6282	2.5027	2.5027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.502	C1	N3	H9	109.802
C1	N4	H7	109.502	C1	N4	H10	109.802
C1	N5	H8	109.502	C1	N5	H11	109.802
H2	C1	N3	106.767	H2	C1	N4	106.767
H2	C1	N5	106.767	N3	C1	N4	112.035
N3	C1	N5	112.035	N4	C1	N5	112.035
H6	N3	H9	106.941	H7	N4	H10	106.941
H8	N5	H11	106.941

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: mPW1PW91/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	0.160
2	H	0.078
3	N	-0.304
4	N	-0.304
5	N	-0.304
6	H	0.125
7	H	0.125
8	H	0.125
9	H	0.100
10	H	0.100
11	H	0.100

	x	y	z
x	5.899	0.000	0.000
y	0.000	5.899	-0.000
z	0.000	-0.000	5.480

<r²>	81.598
(<r²>)^1/2	9.033

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)