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	hartrees
Energy at 0K	-132.633662
Energy at 298.15K	-132.635717
HF Energy	-132.633662
Nuclear repulsion energy	59.365219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3565	3416	12.37
2	A'	3512	3366	85.27
3	A'	2272	2177	89.93
4	A'	1642	1573	29.74
5	A'	1104	1058	13.67
6	A'	622	596	223.89
7	A'	486	466	101.84
8	A'	363	348	31.82
9	A"	3662	3510	29.82
10	A"	1197	1147	0.25
11	A"	667	639	36.85
12	A"	365	350	4.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.054	1.368	0.000
C2	0.000	0.159	0.000
N3	0.125	-1.187	0.000
H4	-0.116	2.430	0.000
H5	-0.218	-1.641	0.837
H6	-0.218	-1.641	-0.837

	C1	C2	N3	H4	H5	H6
C1		1.2105	2.5612	1.0643	3.1272	3.1272
C2	1.2105		1.3515	2.2747	1.9964	1.9964
N3	2.5612	1.3515		3.6254	1.0119	1.0119
H4	1.0643	2.2747	3.6254		4.1576	4.1576
H5	3.1272	1.9964	1.0119	4.1576		1.6734
H6	3.1272	1.9964	1.0119	4.1576	1.6734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.247	C2	C1	H4	179.254
C2	N3	H5	114.524	C2	N3	H6	114.524
H5	N3	H6	111.552

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3PW91/6-31G**

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	-0.256
2	C	0.267
3	N	-0.781
4	H	0.178
5	H	0.296
6	H	0.296

	x	y	z	Total
	-1.173	-1.493	0.000	1.899
CHELPG
AIM
ESP

	x	y	z
x	1.725	-0.108	0.000
y	-0.108	6.362	0.000
z	0.000	0.000	2.196

<r²>	44.129
(<r²>)^1/2	6.643

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)