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	hartrees
Energy at 0K	-132.516369
Energy at 298.15K	-132.518195
HF Energy	-132.516369
Nuclear repulsion energy	58.954867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3451	3403	9.18
2	A'	3440	3393	76.08
3	A'	2206	2176	80.37
4	A'	1592	1571	23.48
5	A'	1078	1063	10.40
6	A'	623	615	225.80
7	A'	467	461	60.79
8	A'	246	243	38.07
9	A"	3539	3491	19.53
10	A"	1164	1148	0.13
11	A"	608	600	33.73
12	A"	332	328	3.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.027	1.379	0.000
C2	0.000	0.157	0.000
N3	0.069	-1.199	0.000
H4	-0.011	2.449	0.000
H5	-0.316	-1.635	0.840
H6	-0.316	-1.635	-0.840

	C1	C2	N3	H4	H5	H6
C1		1.2217	2.5780	1.0709	3.1470	3.1470
C2	1.2217		1.3580	2.2917	2.0041	2.0041
N3	2.5780	1.3580		3.6488	1.0213	1.0213
H4	1.0709	2.2917	3.6488		4.1804	4.1804
H5	3.1470	2.0041	1.0213	4.1804		1.6796
H6	3.1470	2.0041	1.0213	4.1804	1.6796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.845	C2	C1	H4	176.768
C2	N3	H5	114.023	C2	N3	H6	114.023
H5	N3	H6	110.620

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBE/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	-0.254
2	C	0.275
3	N	-0.724
4	H	0.142
5	H	0.281
6	H	0.281

	x	y	z	Total
	-1.295	-1.487	0.000	1.972
CHELPG
AIM
ESP

	x	y	z
x	1.770	0.181	0.000
y	0.181	6.600	0.000
z	0.000	0.000	2.259

<r²>	44.618
(<r²>)^1/2	6.680

All results from a given calculation for HCCNH2 (Ethynamine)

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

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)