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	hartrees
Energy at 0K	-132.673467
Energy at 298.15K	-132.675661
HF Energy	-132.673467
Nuclear repulsion energy	59.775716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3575	3421	17.15
2	A'	3505	3355	91.42
3	A'	2270	2172	119.73
4	A'	1639	1569	28.37
5	A'	1100	1053	16.82
6	A'	619	592	184.88
7	A'	504	482	120.11
8	A'	443	424	9.49
9	A"	3663	3506	37.59
10	A"	1200	1149	0.03
11	A"	708	677	38.44
12	A"	377	361	8.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.031	1.358	0.000
C2	0.000	0.160	0.000
N3	0.105	-1.181	0.000
H4	-0.066	2.416	0.000
H5	-0.240	-1.629	0.833
H6	-0.240	-1.629	-0.833

	C1	C2	N3	H4	H5	H6
C1		1.1988	2.5423	1.0586	3.1075	3.1075
C2	1.1988		1.3443	2.2574	1.9871	1.9871
N3	2.5423	1.3443		3.6007	1.0064	1.0064
H4	1.0586	2.2574	3.6007		4.1331	4.1331
H5	3.1075	1.9871	1.0064	4.1331		1.6653
H6	3.1075	1.9871	1.0064	4.1331	1.6653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.025	C2	C1	H4	179.622
C2	N3	H5	114.654	C2	N3	H6	114.654
H5	N3	H6	111.658

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B1B95/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	-0.443
2	C	0.172
3	N	-0.223
4	H	0.144
5	H	0.175
6	H	0.175

	x	y	z	Total
	-1.006	-1.535	0.000	1.836
CHELPG
AIM
ESP

	x	y	z
x	2.833	-0.030	0.000
y	-0.030	6.843	0.000
z	0.000	0.000	3.029

<r²>	43.976
(<r²>)^1/2	6.631

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)