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	hartrees
Energy at 0K	-205.285264
Energy at 298.15K	-205.295153
HF Energy	-205.285264
Nuclear repulsion energy	135.347632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3379	3379	12.17
2	A	3263	3263	21.21
3	A	3025	3025	34.83
4	A	1676	1676	42.57
5	A	1349	1349	0.58
6	A	897	897	14.13
7	A	754	754	0.44
8	A	535	535	30.47
9	A	310	310	74.54
10	E	3378	3378	4.83
10	E	3378	3378	4.83
11	E	3268	3268	11.77
11	E	3268	3268	11.77
12	E	1682	1682	10.53
12	E	1682	1682	10.53
13	E	1390	1390	15.13
13	E	1390	1390	15.13
14	E	1197	1197	26.67
14	E	1197	1197	26.67
15	E	1010	1010	43.24
15	E	1010	1010	43.23
16	E	750	750	302.90
16	E	750	750	302.88
17	E	412	412	51.57
17	E	412	412	51.55
18	E	281	281	31.33
18	E	281	281	31.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.377
H2	0.000	0.000	1.475
N3	0.000	1.421	-0.058
N4	1.230	-0.710	-0.058
N5	-1.230	-0.710	-0.058
H6	0.876	1.872	0.252
H7	1.183	-1.695	0.252
H8	-2.059	-0.177	0.252
H9	-0.037	1.467	-1.091
H10	1.289	-0.701	-1.091
H11	-1.251	-0.766	-1.091

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0981	1.4857	1.4857	1.4857	2.0705	2.0705	2.0705	2.0756	2.0756	2.0756
H2	1.0981		2.0901	2.0901	2.0901	2.4014	2.4014	2.4014	2.9560	2.9560	2.9560
N3	1.4857	2.0901		2.4605	2.4605	1.0332	3.3467	2.6247	1.0349	2.6887	2.7227
N4	1.4857	2.0901	2.4605		2.4605	2.6247	1.0332	3.3467	2.7227	1.0349	2.6887
N5	1.4857	2.0901	2.4605	2.4605		3.3467	2.6247	1.0332	2.6887	2.7227	1.0349
H6	2.0705	2.4014	1.0332	2.6247	3.3467		3.5797	3.5797	1.6744	2.9316	3.6452
H7	2.0705	2.4014	3.3467	1.0332	2.6247	3.5797		3.5797	3.6452	1.6744	2.9316
H8	2.0705	2.4014	2.6247	3.3467	1.0332	3.5797	3.5797		2.9316	3.6452	1.6744
H9	2.0756	2.9560	1.0349	2.7227	2.6887	1.6744	3.6452	2.9316		2.5410	2.5410
H10	2.0756	2.9560	2.6887	1.0349	2.7227	2.9316	1.6744	3.6452	2.5410		2.5410
H11	2.0756	2.9560	2.7227	2.6887	1.0349	3.6452	2.9316	1.6744	2.5410	2.5410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.255	C1	N3	H9	109.564
C1	N4	H7	109.255	C1	N4	H10	109.564
C1	N5	H8	109.255	C1	N5	H11	109.564
H2	C1	N3	107.027	H2	C1	N4	107.027
H2	C1	N5	107.027	N3	C1	N4	111.801
N3	C1	N5	111.801	N4	C1	N5	111.801
H6	N3	H9	108.121	H7	N4	H10	108.121
H8	N5	H11	108.121

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B97D3/3-21G*

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	0.161
2	H	0.235
3	N	-0.646
4	N	-0.646
5	N	-0.646
6	H	0.270
7	H	0.270
8	H	0.270
9	H	0.243
10	H	0.243
11	H	0.243

	x	y	z
x	4.651	-0.000	0.000
y	-0.000	4.651	0.000
z	0.000	0.000	4.529

<r²>	84.206
(<r²>)^1/2	9.176

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B97D3/3-21G*

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)