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	hartrees
Energy at 0K	-132.639775
Energy at 298.15K	-132.641946
HF Energy	-132.639775
Nuclear repulsion energy	59.188802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3520	3397	6.80
2	A'	3507	3384	95.61
3	A'	2264	2184	96.15
4	A'	1614	1557	22.09
5	A'	1096	1057	13.29
6	A'	679	655	195.68
7	A'	502	485	92.89
8	A'	414	400	9.54
9	A"	3607	3481	30.87
10	A"	1204	1162	0.12
11	A"	698	673	31.71
12	A"	361	348	7.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.042	1.371	0.000
C2	0.000	0.157	0.000
N3	0.125	-1.192	0.000
H4	-0.088	2.440	0.000
H5	-0.265	-1.629	0.834
H6	-0.265	-1.629	-0.834

	C1	C2	N3	H4	H5	H6
C1		1.2147	2.5685	1.0706	3.1212	3.1212
C2	1.2147		1.3549	2.2852	1.9884	1.9884
N3	2.5685	1.3549		3.6389	1.0184	1.0184
H4	1.0706	2.2852	3.6389		4.1574	4.1574
H5	3.1212	1.9884	1.0184	4.1574		1.6673
H6	3.1212	1.9884	1.0184	4.1574	1.6673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.723	C2	C1	H4	179.531
C2	N3	H5	113.062	C2	N3	H6	113.062
H5	N3	H6	109.897

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3PW91/cc-pVDZ

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	-0.076
2	C	0.031
3	N	-0.215
4	H	0.010
5	H	0.125
6	H	0.125

	x	y	z	Total
	-1.146	-1.544	0.000	1.923
CHELPG
AIM
ESP

	x	y	z
x	2.019	-0.037	0.000
y	-0.037	6.590	0.000
z	0.000	0.000	2.377

<r²>	44.413
(<r²>)^1/2	6.664

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)