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	hartrees
Energy at 0K	-206.351870
Energy at 298.15K	-206.361738
HF Energy	-206.351870
Nuclear repulsion energy	136.658402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3456	3435	0.01
2	A	3359	3339	7.89
3	A	2965	2947	24.68
4	A	1565	1556	47.35
5	A	1295	1287	0.37
6	A	887	882	12.33
7	A	815	810	5.18
8	A	531	527	10.26
9	A	289	287	51.91
10	E	3456	3435	0.97
10	E	3456	3435	0.97
11	E	3363	3343	2.75
11	E	3363	3343	2.75
12	E	1576	1566	24.56
12	E	1576	1566	24.56
13	E	1346	1338	17.98
13	E	1346	1338	17.98
14	E	1172	1164	45.23
14	E	1172	1164	45.22
15	E	1003	997	41.07
15	E	1003	997	41.07
16	E	843	838	194.76
16	E	843	838	194.75
17	E	422	420	34.96
17	E	422	420	34.96
18	E	240	239	17.62
18	E	240	239	17.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.367
H2	0.000	0.000	1.477
N3	0.000	1.406	-0.052
N4	1.218	-0.703	-0.052
N5	-1.218	-0.703	-0.052
H6	0.891	1.840	0.220
H7	1.148	-1.692	0.220
H8	-2.039	-0.148	0.220
H9	-0.047	1.460	-1.079
H10	1.288	-0.689	-1.079
H11	-1.240	-0.771	-1.079

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.1100	1.4671	1.4671	1.4671	2.0500	2.0500	2.0500	2.0550	2.0550	2.0550
H2	1.1100		2.0773	2.0773	2.0773	2.4000	2.4000	2.4000	2.9436	2.9436	2.9436
N3	1.4671	2.0773		2.4352	2.4352	1.0282	3.3151	2.5787	1.0291	2.6646	2.7074
N4	1.4671	2.0773	2.4352		2.4352	2.5787	1.0282	3.3151	2.7074	1.0291	2.6646
N5	1.4671	2.0773	2.4352	2.4352		3.3151	2.5787	1.0282	2.6646	2.7074	1.0291
H6	2.0500	2.4000	1.0282	2.5787	3.3151		3.5417	3.5417	1.6474	2.8710	3.6124
H7	2.0500	2.4000	3.3151	1.0282	2.5787	3.5417		3.5417	3.6124	1.6474	2.8710
H8	2.0500	2.4000	2.5787	3.3151	1.0282	3.5417	3.5417		2.8710	3.6124	1.6474
H9	2.0550	2.9436	1.0291	2.7074	2.6646	1.6474	3.6124	2.8710		2.5293	2.5293
H10	2.0550	2.9436	2.6646	1.0291	2.7074	2.8710	1.6474	3.6124	2.5293		2.5293
H11	2.0550	2.9436	2.7074	2.6646	1.0291	3.6124	2.8710	1.6474	2.5293	2.5293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.217	C1	N3	H9	109.572
C1	N4	H7	109.217	C1	N4	H10	109.572
C1	N5	H8	109.217	C1	N5	H11	109.572
H2	C1	N3	106.605	H2	C1	N4	106.605
H2	C1	N5	106.605	N3	C1	N4	112.179
N3	C1	N5	112.179	N4	C1	N5	112.179
H6	N3	H9	106.401	H7	N4	H10	106.401
H8	N5	H11	106.401

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: PBEPBEultrafine/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	0.744
2	H	-0.279
3	N	-0.046
4	N	-0.046
5	N	-0.046
6	H	-0.040
7	H	-0.040
8	H	-0.040
9	H	-0.069
10	H	-0.069
11	H	-0.069

	x	y	z
x	7.629	0.000	-0.000
y	0.000	7.629	0.000
z	-0.000	0.000	6.657

<r²>	83.871
(<r²>)^1/2	9.158

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)