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	hartrees
Energy at 0K	-206.519860
Energy at 298.15K	-206.529993
HF Energy	-206.519860
Nuclear repulsion energy	137.988921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3606	3606	0.41
2	A	3514	3514	2.30
3	A	3060	3060	38.73
4	A	1651	1651	47.43
5	A	1369	1369	2.22
6	A	943	943	12.79
7	A	878	878	0.53
8	A	569	569	17.06
9	A	300	300	61.92
10	E	3610	3610	0.63
10	E	3610	3610	0.31
11	E	3519	3519	0.07
11	E	3518	3518	0.19
12	E	1662	1662	26.70
12	E	1660	1660	26.59
13	E	1420	1420	25.39
13	E	1420	1420	24.95
14	E	1237	1237	54.75
14	E	1237	1237	54.55
15	E	1065	1065	38.12
15	E	1064	1064	37.07
16	E	911	911	223.25
16	E	911	911	223.15
17	E	448	448	35.34
17	E	446	446	35.76
18	E	277	277	23.43
18	E	269	269	20.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.367
H2	0.000	0.000	1.464
N3	0.000	1.393	-0.054
N4	1.207	-0.697	-0.054
N5	-1.207	-0.697	-0.054
H6	0.878	1.820	0.224
H7	1.137	-1.671	0.224
H8	-2.016	-0.150	0.224
H9	-0.031	1.437	-1.069
H10	1.260	-0.692	-1.069
H11	-1.229	-0.745	-1.069

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0971	1.4556	1.4556	1.4556	2.0261	2.0261	2.0261	2.0320	2.0320	2.0320
H2	1.0971		2.0608	2.0608	2.0608	2.3712	2.3712	2.3712	2.9129	2.9129	2.9129
N3	1.4556	2.0608		2.4133	2.4133	1.0154	3.2801	2.5535	1.0168	2.6391	2.6672
N4	1.4556	2.0608	2.4133		2.4133	2.5535	1.0154	3.2801	2.6672	1.0168	2.6391
N5	1.4556	2.0608	2.4133	2.4133		3.2801	2.5535	1.0154	2.6391	2.6672	1.0168
H6	2.0261	2.3712	1.0154	2.5535	3.2801		3.5006	3.5006	1.6270	2.8510	3.5629
H7	2.0261	2.3712	3.2801	1.0154	2.5535	3.5006		3.5006	3.5629	1.6270	2.8510
H8	2.0261	2.3712	2.5535	3.2801	1.0154	3.5006	3.5006		2.8510	3.5629	1.6270
H9	2.0320	2.9129	1.0168	2.6672	2.6391	1.6270	3.5629	2.8510		2.4890	2.4890
H10	2.0320	2.9129	2.6391	1.0168	2.6672	2.8510	1.6270	3.5629	2.4890		2.4890
H11	2.0320	2.9129	2.6672	2.6391	1.0168	3.5629	2.8510	1.6270	2.4890	2.4890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.855	C1	N3	H9	109.258
C1	N4	H7	108.855	C1	N4	H10	109.259
C1	N5	H8	108.855	C1	N5	H11	109.259
H2	C1	N3	106.823	H2	C1	N4	106.823
H2	C1	N5	106.823	N3	C1	N4	111.984
N3	C1	N5	111.984	N4	C1	N5	111.984
H6	N3	H9	106.379	H7	N4	H10	106.379
H8	N5	H11	106.379

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: wB97X-D/6-31G(2df,p)

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	0.084
2	H	0.121
3	N	-0.551
4	N	-0.551
5	N	-0.551
6	H	0.255
7	H	0.255
8	H	0.255
9	H	0.228
10	H	0.228
11	H	0.228

	x	y	z	Total
	-0.000	-0.000	-1.646	1.646
CHELPG
AIM
ESP

	x	y	z
x	5.114	-0.000	-0.000
y	-0.000	5.115	-0.001
z	-0.000	-0.001	4.984

<r²>	81.519
(<r²>)^1/2	9.029

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)