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	hartrees
Energy at 0K	-205.150519
Energy at 298.15K	-205.160371
HF Energy	-205.150519
Nuclear repulsion energy	135.298376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3352	3196	10.95
2	A	3237	3087	20.41
3	A	2998	2858	29.40
4	A	1651	1574	44.97
5	A	1335	1273	0.24
6	A	889	848	12.20
7	A	754	719	1.45
8	A	529	505	32.09
9	A	311	296	71.06
10	E	3351	3195	4.69
10	E	3351	3195	4.69
11	E	3243	3092	11.83
11	E	3243	3092	11.83
12	E	1657	1580	11.15
12	E	1657	1580	11.15
13	E	1370	1306	14.87
13	E	1370	1306	14.87
14	E	1189	1134	27.59
14	E	1189	1134	27.59
15	E	1011	964	35.06
15	E	1011	964	35.06
16	E	745	710	302.88
16	E	745	710	302.87
17	E	405	387	54.09
17	E	405	387	54.09
18	E	277	264	31.17
18	E	277	264	31.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.375
H2	0.000	0.000	1.479
N3	0.000	1.419	-0.057
N4	1.229	-0.710	-0.057
N5	-1.229	-0.710	-0.057
H6	0.881	1.873	0.254
H7	1.182	-1.699	0.254
H8	-2.062	-0.174	0.254
H9	-0.038	1.465	-1.096
H10	1.288	-0.700	-1.096
H11	-1.250	-0.765	-1.096

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.1040	1.4834	1.4834	1.4834	2.0731	2.0731	2.0731	2.0767	2.0767	2.0767
H2	1.1040		2.0913	2.0913	2.0913	2.4047	2.4047	2.4047	2.9630	2.9630	2.9630
N3	1.4834	2.0913		2.4579	2.4579	1.0386	3.3491	2.6243	1.0405	2.6885	2.7229
N4	1.4834	2.0913	2.4579		2.4579	2.6243	1.0386	3.3491	2.7229	1.0405	2.6885
N5	1.4834	2.0913	2.4579	2.4579		3.3491	2.6243	1.0386	2.6885	2.7229	1.0405
H6	2.0731	2.4047	1.0386	2.6243	3.3491		3.5846	3.5846	1.6832	2.9340	3.6503
H7	2.0731	2.4047	3.3491	1.0386	2.6243	3.5846		3.5846	3.6503	1.6832	2.9340
H8	2.0731	2.4047	2.6243	3.3491	1.0386	3.5846	3.5846		2.9340	3.6503	1.6832
H9	2.0767	2.9630	1.0405	2.7229	2.6885	1.6832	3.6503	2.9340		2.5390	2.5390
H10	2.0767	2.9630	2.6885	1.0405	2.7229	2.9340	1.6832	3.6503	2.5390		2.5390
H11	2.0767	2.9630	2.7229	2.6885	1.0405	3.6503	2.9340	1.6832	2.5390	2.5390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.301	C1	N3	H9	109.483
C1	N4	H7	109.301	C1	N4	H10	109.483
C1	N5	H8	109.301	C1	N5	H11	109.483
H2	C1	N3	106.941	H2	C1	N4	106.941
H2	C1	N5	106.941	N3	C1	N4	111.879
N3	C1	N5	111.879	N4	C1	N5	111.879
H6	N3	H9	108.113	H7	N4	H10	108.113
H8	N5	H11	108.113

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: PBEPBE/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	0.117
2	H	0.240
3	N	-0.631
4	N	-0.631
5	N	-0.631
6	H	0.270
7	H	0.270
8	H	0.270
9	H	0.242
10	H	0.242
11	H	0.242

<r²>	84.234
(<r²>)^1/2	9.178

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: PBEPBE/3-21G*

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)