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	hartrees
Energy at 0K	-205.414385
Energy at 298.15K	-205.424288
HF Energy	-205.414385
Nuclear repulsion energy	135.581687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3438	3331	8.53
2	A	3330	3227	15.35
3	A	3090	2994	31.67
4	A	1704	1651	42.40
5	A	1365	1322	1.10
6	A	904	876	15.52
7	A	773	749	1.20
8	A	526	510	31.73
9	A	305	295	77.24
10	E	3437	3330	2.56
10	E	3437	3330	2.56
11	E	3334	3230	6.64
11	E	3334	3230	6.63
12	E	1709	1656	11.62
12	E	1709	1656	11.63
13	E	1413	1369	15.09
13	E	1413	1369	15.08
14	E	1208	1171	35.64
14	E	1208	1171	35.64
15	E	1025	993	41.09
15	E	1025	993	41.08
16	E	777	753	306.99
16	E	777	753	306.99
17	E	406	393	53.32
17	E	406	393	53.32
18	E	275	266	30.62
18	E	275	266	30.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.376
H2	0.000	0.000	1.469
N3	0.000	1.417	-0.059
N4	1.227	-0.709	-0.059
N5	-1.227	-0.709	-0.059
H6	0.865	1.878	0.261
H7	1.194	-1.688	0.261
H8	-2.059	-0.190	0.261
H9	-0.036	1.472	-1.089
H10	1.293	-0.705	-1.089
H11	-1.257	-0.767	-1.089

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0931	1.4824	1.4824	1.4824	2.0709	2.0709	2.0709	2.0771	2.0771	2.0771
H2	1.0931		2.0839	2.0839	2.0839	2.3947	2.3947	2.3947	2.9517	2.9517	2.9517
N3	1.4824	2.0839		2.4548	2.4548	1.0309	3.3423	2.6317	1.0326	2.6901	2.7225
N4	1.4824	2.0839	2.4548		2.4548	2.6317	1.0309	3.3423	2.7225	1.0326	2.6901
N5	1.4824	2.0839	2.4548	2.4548		3.3423	2.6317	1.0309	2.6901	2.7225	1.0326
H6	2.0709	2.3947	1.0309	2.6317	3.3423		3.5814	3.5814	1.6733	2.9461	3.6499
H7	2.0709	2.3947	3.3423	1.0309	2.6317	3.5814		3.5814	3.6499	1.6733	2.9461
H8	2.0709	2.3947	2.6317	3.3423	1.0309	3.5814	3.5814		2.9461	3.6499	1.6733
H9	2.0771	2.9517	1.0326	2.7225	2.6901	1.6733	3.6499	2.9461		2.5501	2.5501
H10	2.0771	2.9517	2.6901	1.0326	2.7225	2.9461	1.6733	3.6499	2.5501		2.5501
H11	2.0771	2.9517	2.7225	2.6901	1.0326	3.6499	2.9461	1.6733	2.5501	2.5501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.665	C1	N3	H9	110.071
C1	N4	H7	109.665	C1	N4	H10	110.071
C1	N5	H8	109.665	C1	N5	H11	110.071
H2	C1	N3	107.049	H2	C1	N4	107.049
H2	C1	N5	107.049	N3	C1	N4	111.781
N3	C1	N5	111.781	N4	C1	N5	111.781
H6	N3	H9	108.368	H7	N4	H10	108.368
H8	N5	H11	108.368

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: TPSSh/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	0.165
2	H	0.248
3	N	-0.663
4	N	-0.663
5	N	-0.663
6	H	0.276
7	H	0.276
8	H	0.276
9	H	0.249
10	H	0.249
11	H	0.249

<r²>	84.056
(<r²>)^1/2	9.168

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: TPSSh/3-21G

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)