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	hartrees
Energy at 0K	-132.600300
Energy at 298.15K	-132.601895
HF Energy	-132.600300
Nuclear repulsion energy	58.820338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3511	3484	13.63
2	A'	3445	3419	71.73
3	A'	2196	2179	92.73
4	A'	1649	1636	39.62
5	A'	1088	1079	15.72
6	A'	482	479	0.03
7	A'	315	313	475.66
8	A'	234	232	53.63
9	A"	3617	3590	22.76
10	A"	1142	1133	7.69
11	A"	662	657	39.23
12	A"	334	331	8.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	1.389	0.000
C2	0.000	0.163	0.000
N3	-0.001	-1.191	0.000
H4	0.001	2.458	0.000
H5	-0.001	-1.717	0.868
H6	-0.001	-1.717	-0.868

	C1	C2	N3	H4	H5	H6
C1		1.2267	2.5804	1.0688	3.2255	3.2255
C2	1.2267		1.3537	2.2955	2.0705	2.0705
N3	2.5804	1.3537		3.6492	1.0147	1.0147
H4	1.0688	2.2955	3.6492		4.2647	4.2647
H5	3.2255	2.0705	1.0147	4.2647		1.7352
H6	3.2255	2.0705	1.0147	4.2647	1.7352

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	179.989	C2	C1	H4	179.994
C2	N3	H5	121.240	C2	N3	H6	121.240
H5	N3	H6	117.520

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: BLYP/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	-0.211
2	C	0.154
3	N	-0.744
4	H	0.172
5	H	0.315
6	H	0.315

	x	y	z	Total
	-0.001	-1.912	0.000	1.912
CHELPG
AIM
ESP

	x	y	z
x	1.307	0.003	0.000
y	0.003	6.517	0.000
z	0.000	0.000	1.980

<r²>	45.031
(<r²>)^1/2	6.711

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)