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	hartrees
Energy at 0K	-132.640381
Energy at 298.15K	-132.642460
HF Energy	-132.640381
Nuclear repulsion energy	59.411448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3567	3382	11.15
2	A'	3533	3351	81.45
3	A'	2289	2171	87.98
4	A'	1683	1596	31.59
5	A'	1110	1052	12.91
6	A'	663	628	246.14
7	A'	492	466	89.74
8	A'	362	344	33.86
9	A"	3659	3470	28.64
10	A"	1225	1162	0.23
11	A"	671	636	37.40
12	A"	366	347	4.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.055	1.366	0.000
C2	0.000	0.159	0.000
N3	0.128	-1.186	0.000
H4	-0.119	2.428	0.000
H5	-0.224	-1.638	0.834
H6	-0.224	-1.638	-0.834

	C1	C2	N3	H4	H5	H6
C1		1.2078	2.5591	1.0639	3.1223	3.1223
C2	1.2078		1.3520	2.2717	1.9942	1.9942
N3	2.5591	1.3520		3.6229	1.0120	1.0120
H4	1.0639	2.2717	3.6229		4.1520	4.1520
H5	3.1223	1.9942	1.0120	4.1520		1.6684
H6	3.1223	1.9942	1.0120	4.1520	1.6684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.169	C2	C1	H4	179.167
C2	N3	H5	114.272	C2	N3	H6	114.272
H5	N3	H6	111.038

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: mPW1PW91/6-31G*

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	-0.311
2	C	0.260
3	N	-0.892
4	H	0.220
5	H	0.362
6	H	0.362

	x	y	z	Total
	-1.246	-1.424	0.000	1.892
CHELPG
AIM
ESP

	x	y	z
x	1.698	-0.114	0.000
y	-0.114	6.247	0.000
z	0.000	0.000	2.151

<r²>	44.081
(<r²>)^1/2	6.639

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)