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	hartrees
Energy at 0K	-206.448763
Energy at 298.15K	-206.458852
HF Energy	-206.448763
Nuclear repulsion energy	136.992655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3477	3477	4.38
2	A	3376	3376	12.31
3	A	2990	2990	43.34
4	A	1625	1625	44.81
5	A	1345	1345	0.87
6	A	935	935	9.16
7	A	842	842	0.57
8	A	552	552	20.68
9	A	309	309	69.14
10	E	3478	3478	1.81
10	E	3478	3478	1.80
11	E	3380	3380	4.36
11	E	3380	3380	4.36
12	E	1637	1637	16.28
12	E	1637	1637	16.27
13	E	1392	1392	25.24
13	E	1392	1392	25.23
14	E	1199	1199	47.03
14	E	1199	1199	47.03
15	E	1023	1023	49.40
15	E	1023	1023	49.41
16	E	890	890	229.65
16	E	890	890	229.65
17	E	434	434	34.55
17	E	434	434	34.55
18	E	289	289	20.30
18	E	288	288	20.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.368
H2	0.000	0.000	1.470
N3	0.000	1.406	-0.054
N4	1.218	-0.703	-0.054
N5	-1.218	-0.703	-0.054
H6	0.892	1.822	0.227
H7	1.132	-1.683	0.227
H8	-2.024	-0.138	0.227
H9	-0.007	1.436	-1.078
H10	1.247	-0.712	-1.078
H11	-1.240	-0.723	-1.078

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.1020	1.4678	1.4678	1.4678	2.0332	2.0332	2.0332	2.0372	2.0372	2.0372
H2	1.1020		2.0730	2.0730	2.0730	2.3788	2.3788	2.3788	2.9240	2.9240	2.9240
N3	1.4678	2.0730		2.4353	2.4353	1.0233	3.3020	2.5610	1.0245	2.6625	2.6685
N4	1.4678	2.0730	2.4353		2.4353	2.5610	1.0233	3.3020	2.6685	1.0245	2.6625
N5	1.4678	2.0730	2.4353	2.4353		3.3020	2.5610	1.0233	2.6625	2.6685	1.0245
H6	2.0332	2.3788	1.0233	2.5610	3.3020		3.5132	3.5132	1.6305	2.8719	3.5672
H7	2.0332	2.3788	3.3020	1.0233	2.5610	3.5132		3.5132	3.5672	1.6305	2.8719
H8	2.0332	2.3788	2.5610	3.3020	1.0233	3.5132	3.5132		2.8719	3.5672	1.6305
H9	2.0372	2.9240	1.0245	2.6685	2.6625	1.6305	3.5672	2.8719		2.4865	2.4865
H10	2.0372	2.9240	2.6625	1.0245	2.6685	2.8719	1.6305	3.5672	2.4865		2.4865
H11	2.0372	2.9240	2.6685	2.6625	1.0245	3.5672	2.8719	1.6305	2.4865	2.4865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.084	C1	N3	H9	108.334
C1	N4	H7	108.084	C1	N4	H10	108.334
C1	N5	H8	108.084	C1	N5	H11	108.334
H2	C1	N3	106.681	H2	C1	N4	106.681
H2	C1	N5	106.681	N3	C1	N4	112.111
N3	C1	N5	112.111	N4	C1	N5	112.111
H6	N3	H9	105.542	H7	N4	H10	105.542
H8	N5	H11	105.542

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B97D3/6-31G**

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	0.201
2	H	0.122
3	N	-0.570
4	N	-0.570
5	N	-0.570
6	H	0.245
7	H	0.245
8	H	0.245
9	H	0.218
10	H	0.218
11	H	0.218

	x	y	z
x	5.259	0.000	0.000
y	0.000	5.260	-0.000
z	0.000	-0.000	5.044

<r²>	82.605
(<r²>)^1/2	9.089

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B97D3/6-31G**

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)