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	hartrees
Energy at 0K	-206.503321
Energy at 298.15K	-206.513496
HF Energy	-206.503321
Nuclear repulsion energy	137.670960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3536	3412	0.37
2	A	3445	3325	6.10
3	A	3036	2930	39.15
4	A	1627	1570	41.61
5	A	1359	1311	0.74
6	A	939	906	9.67
7	A	882	851	0.01
8	A	556	536	18.19
9	A	310	299	61.79
10	E	3536	3412	0.21
10	E	3536	3412	0.21
11	E	3449	3329	0.99
11	E	3449	3329	0.99
12	E	1638	1581	20.06
12	E	1638	1581	20.06
13	E	1405	1356	26.40
13	E	1405	1356	26.40
14	E	1225	1182	57.55
14	E	1225	1182	57.55
15	E	1059	1022	44.73
15	E	1059	1022	44.74
16	E	919	886	202.34
16	E	919	886	202.34
17	E	440	425	35.40
17	E	440	425	35.40
18	E	289	279	18.83
18	E	289	279	18.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.364
H2	0.000	0.000	1.469
N3	0.000	1.396	-0.054
N4	1.209	-0.698	-0.054
N5	-1.209	-0.698	-0.054
H6	0.886	1.819	0.236
H7	1.132	-1.677	0.236
H8	-2.018	-0.142	0.236
H9	0.010	1.431	-1.078
H10	1.234	-0.724	-1.078
H11	-1.244	-0.707	-1.078

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.1050	1.4569	1.4569	1.4569	2.0269	2.0269	2.0269	2.0310	2.0310	2.0310
H2	1.1050		2.0653	2.0653	2.0653	2.3688	2.3688	2.3688	2.9209	2.9209	2.9209
N3	1.4569	2.0653		2.4178	2.4178	1.0234	3.2871	2.5537	1.0249	2.6582	2.6495
N4	1.4569	2.0653	2.4178		2.4178	2.5537	1.0234	3.2871	2.6495	1.0249	2.6582
N5	1.4569	2.0653	2.4178	2.4178		3.2871	2.5537	1.0234	2.6582	2.6495	1.0249
H6	2.0269	2.3688	1.0234	2.5537	3.2871		3.5038	3.5038	1.6261	2.8829	3.5556
H7	2.0269	2.3688	3.2871	1.0234	2.5537	3.5038		3.5038	3.5556	1.6261	2.8829
H8	2.0269	2.3688	2.5537	3.2871	1.0234	3.5038	3.5038		2.8829	3.5556	1.6261
H9	2.0310	2.9209	1.0249	2.6495	2.6582	1.6261	3.5556	2.8829		2.4785	2.4785
H10	2.0310	2.9209	2.6582	1.0249	2.6495	2.8829	1.6261	3.5556	2.4785		2.4785
H11	2.0310	2.9209	2.6495	2.6582	1.0249	3.5556	2.8829	1.6261	2.4785	2.4785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.346	C1	N3	H9	108.590
C1	N4	H7	108.346	C1	N4	H10	108.590
C1	N5	H8	108.346	C1	N5	H11	108.590
H2	C1	N3	106.635	H2	C1	N4	106.635
H2	C1	N5	106.635	N3	C1	N4	112.152
N3	C1	N5	112.152	N4	C1	N5	112.152
H6	N3	H9	105.101	H7	N4	H10	105.101
H8	N5	H11	105.101

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B3PW91/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	0.045
2	H	0.049
3	N	-0.190
4	N	-0.190
5	N	-0.190
6	H	0.091
7	H	0.091
8	H	0.091
9	H	0.067
10	H	0.067
11	H	0.067

<r²>	81.761
(<r²>)^1/2	9.042

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)