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	hartrees
Energy at 0K	-132.697160
Energy at 298.15K	-132.699294
HF Energy	-132.697160
Nuclear repulsion energy	59.709444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3589	3424	22.36
2	A'	3510	3348	101.83
3	A'	2273	2168	128.94
4	A'	1651	1575	37.52
5	A'	1108	1057	19.00
6	A'	564	538	168.64
7	A'	495	472	188.04
8	A'	432	413	11.70
9	A"	3680	3511	42.61
10	A"	1198	1143	0.20
11	A"	708	675	44.00
12	A"	370	353	10.67

Atom	x (Å)	y (Å)	z (Å)
C1	-0.026	1.361	0.000
C2	0.000	0.159	0.000
N3	0.094	-1.180	0.000
H4	-0.058	2.421	0.000
H5	-0.221	-1.640	0.839
H6	-0.221	-1.640	-0.839

	C1	C2	N3	H4	H5	H6
C1		1.2017	2.5433	1.0610	3.1220	3.1220
C2	1.2017		1.3423	2.2627	1.9977	1.9977
N3	2.5433	1.3423		3.6042	1.0075	1.0075
H4	1.0610	2.2627	3.6042		4.1503	4.1503
H5	3.1220	1.9977	1.0075	4.1503		1.6780
H6	3.1220	1.9977	1.0075	4.1503	1.6780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.232	C2	C1	H4	179.502
C2	N3	H5	115.722	C2	N3	H6	115.722
H5	N3	H6	112.777

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: mPW1PW91/TZVP

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	-0.531
2	C	0.217
3	N	-0.328
4	H	0.141
5	H	0.250
6	H	0.250

	x	y	z	Total
	-1.044	-1.581	0.000	1.894
CHELPG
AIM
ESP

	x	y	z
x	2.568	-0.060	0.000
y	-0.060	6.893	0.000
z	0.000	0.000	2.698

<r²>	44.147
(<r²>)^1/2	6.644

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)