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	hartrees
Energy at 0K	-206.519329
Energy at 298.15K	-206.529170
HF Energy	-206.519329
Nuclear repulsion energy	135.886777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3424	3417	0.03
2	A	3334	3328	7.89
3	A	2962	2956	25.02
4	A	1577	1574	44.04
5	A	1293	1291	0.58
6	A	878	876	15.46
7	A	800	799	3.11
8	A	533	532	9.60
9	A	284	283	52.06
10	E	3424	3418	1.13
10	E	3424	3418	1.13
11	E	3338	3331	3.36
11	E	3338	3331	3.36
12	E	1585	1582	22.05
12	E	1585	1582	22.05
13	E	1353	1350	16.72
13	E	1353	1350	16.70
14	E	1159	1157	38.93
14	E	1159	1157	38.93
15	E	984	982	52.38
15	E	984	982	52.37
16	E	831	830	197.57
16	E	831	830	197.58
17	E	421	420	32.85
17	E	421	420	32.86
18	E	241	240	18.14
18	E	241	240	18.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.368
H2	0.000	0.000	1.476
N3	0.000	1.416	-0.054
N4	1.226	-0.708	-0.054
N5	-1.226	-0.708	-0.054
H6	0.885	1.858	0.228
H7	1.167	-1.695	0.228
H8	-2.052	-0.163	0.228
H9	-0.047	1.478	-1.080
H10	1.304	-0.698	-1.080
H11	-1.256	-0.780	-1.080

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.1077	1.4774	1.4774	1.4774	2.0629	2.0629	2.0629	2.0696	2.0696	2.0696
H2	1.1077		2.0843	2.0843	2.0843	2.4070	2.4070	2.4070	2.9527	2.9527	2.9527
N3	1.4774	2.0843		2.4524	2.4524	1.0284	3.3347	2.6041	1.0292	2.6871	2.7300
N4	1.4774	2.0843	2.4524		2.4524	2.6041	1.0284	3.3347	2.7300	1.0292	2.6871
N5	1.4774	2.0843	2.4524	2.4524		3.3347	2.6041	1.0284	2.6871	2.7300	1.0292
H6	2.0629	2.4070	1.0284	2.6041	3.3347		3.5648	3.5648	1.6503	2.9017	3.6406
H7	2.0629	2.4070	3.3347	1.0284	2.6041	3.5648		3.5648	3.6406	1.6503	2.9017
H8	2.0629	2.4070	2.6041	3.3347	1.0284	3.5648	3.5648		2.9017	3.6406	1.6503
H9	2.0696	2.9527	1.0292	2.7300	2.6871	1.6503	3.6406	2.9017		2.5611	2.5611
H10	2.0696	2.9527	2.6871	1.0292	2.7300	2.9017	1.6503	3.6406	2.5611		2.5611
H11	2.0696	2.9527	2.7300	2.6871	1.0292	3.6406	2.9017	1.6503	2.5611	2.5611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.521	C1	N3	H9	110.027
C1	N4	H7	109.521	C1	N4	H10	110.027
C1	N5	H8	109.521	C1	N5	H11	110.027
H2	C1	N3	106.591	H2	C1	N4	106.591
H2	C1	N5	106.591	N3	C1	N4	112.192
N3	C1	N5	112.192	N4	C1	N5	112.192
H6	N3	H9	106.659	H7	N4	H10	106.659
H8	N5	H11	106.659

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: BLYP/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	0.741
2	H	-0.425
3	N	0.119
4	N	0.119
5	N	0.119
6	H	-0.099
7	H	-0.099
8	H	-0.099
9	H	-0.126
10	H	-0.126
11	H	-0.126

	x	y	z
x	7.756	0.000	-0.000
y	0.000	7.757	-0.000
z	-0.000	-0.000	6.706

<r²>	84.967
(<r²>)^1/2	9.218

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)