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	hartrees
Energy at 0K	-131.862476
Energy at 298.15K	-131.864982
HF Energy	-131.862476
Nuclear repulsion energy	59.691897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3749	3404	25.07
2	A'	3649	3314	96.26
3	A'	2415	2193	93.51
4	A'	1766	1603	27.57
5	A'	1129	1025	14.34
6	A'	791	718	220.94
7	A'	649	589	78.44
8	A'	500	454	34.85
9	A"	3841	3488	40.53
10	A"	1322	1200	0.30
11	A"	826	750	36.63
12	A"	421	383	6.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.138	1.350	0.000
C2	0.000	0.165	0.000
N3	0.201	-1.179	0.000
H4	-0.252	2.406	0.000
H5	-0.164	-1.622	0.823
H6	-0.164	-1.622	-0.823

	C1	C2	N3	H4	H5	H6
C1		1.1933	2.5517	1.0618	3.0844	3.0844
C2	1.1933		1.3587	2.2551	1.9743	1.9743
N3	2.5517	1.3587		3.6133	1.0035	1.0035
H4	1.0618	2.2551	3.6133		4.1123	4.1123
H5	3.0844	1.9743	1.0035	4.1123		1.6459
H6	3.0844	1.9743	1.0035	4.1123	1.6459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	178.124	C2	C1	H4	179.559
C2	N3	H5	112.532	C2	N3	H6	112.532
H5	N3	H6	110.188

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: HF/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	-0.054
2	C	0.038
3	N	-0.285
4	H	0.045
5	H	0.128
6	H	0.128

	x	y	z	Total
	-1.168	-1.341	0.000	1.778
CHELPG
AIM
ESP

	x	y	z
x	1.994	-0.320	0.000
y	-0.320	6.038	0.000
z	0.000	0.000	2.305

<r²>	44.050
(<r²>)^1/2	6.637

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)