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	hartrees
Energy at 0K	-132.651824
Energy at 298.15K	-132.653828
HF Energy	-132.651824
Nuclear repulsion energy	59.362369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3460	3412	2.62
2	A'	3441	3392	82.30
3	A'	2194	2163	110.42
4	A'	1611	1589	22.80
5	A'	1064	1049	12.80
6	A'	625	616	188.72
7	A'	470	463	83.38
8	A'	346	341	26.37
9	A"	3541	3492	23.50
10	A"	1183	1167	0.07
11	A"	650	641	38.90
12	A"	344	339	7.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	1.369	0.000
C2	0.000	0.159	0.000
N3	0.076	-1.191	0.000
H4	0.005	2.432	0.000
H5	-0.295	-1.630	0.835
H6	-0.295	-1.630	-0.835

	C1	C2	N3	H4	H5	H6
C1		1.2095	2.5607	1.0635	3.1273	3.1273
C2	1.2095		1.3524	2.2729	1.9961	1.9961
N3	2.5607	1.3524		3.6239	1.0134	1.0134
H4	1.0635	2.2729	3.6239		4.1577	4.1577
H5	3.1273	1.9961	1.0134	4.1577		1.6695
H6	3.1273	1.9961	1.0134	4.1577	1.6695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.371	C2	C1	H4	179.427
C2	N3	H5	114.309	C2	N3	H6	114.309
H5	N3	H6	110.921

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B97D3/cc-pVTZ

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	-0.411
2	C	0.169
3	N	-0.172
4	H	0.103
5	H	0.155
6	H	0.155

	x	y	z	Total
	-1.045	-1.564	0.000	1.881
CHELPG
AIM
ESP

	x	y	z
x	2.919	0.099	0.000
y	0.099	7.150	0.000
z	0.000	0.000	3.116

<r²>	44.494
(<r²>)^1/2	6.670

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)