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	hartrees
Energy at 0K	-132.697602
Energy at 298.15K	-132.699585
HF Energy	-132.697602
Nuclear repulsion energy	59.173481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3423	3411	1.67
2	A'	3408	3397	92.03
3	A'	2167	2160	127.73
4	A'	1600	1594	21.79
5	A'	1050	1046	15.21
6	A'	582	580	172.94
7	A'	465	463	93.70
8	A'	358	356	21.30
9	A"	3496	3484	29.93
10	A"	1167	1163	0.26
11	A"	654	651	39.67
12	A"	341	339	8.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.020	1.373	0.000
C2	0.000	0.162	0.000
N3	0.062	-1.194	0.000
H4	0.025	2.438	0.000
H5	-0.291	-1.644	0.841
H6	-0.291	-1.644	-0.841

	C1	C2	N3	H4	H5	H6
C1		1.2114	2.5675	1.0649	3.1477	3.1477
C2	1.2114		1.3573	2.2762	2.0135	2.0135
N3	2.5675	1.3573		3.6322	1.0175	1.0175
H4	1.0649	2.2762	3.6322		4.1799	4.1799
H5	3.1477	2.0135	1.0175	4.1799		1.6825
H6	3.1477	2.0135	1.0175	4.1799	1.6825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.419	C2	C1	H4	179.340
C2	N3	H5	115.208	C2	N3	H6	115.208
H5	N3	H6	111.541

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: BLYP/aug-cc-pVTZ

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	-1.361
2	C	1.015
3	N	-0.349
4	H	0.445
5	H	0.125
6	H	0.125

	x	y	z	Total
	-0.989	-1.503	0.000	1.799
CHELPG
AIM
ESP

	x	y	z
x	4.156	0.072	0.000
y	0.072	7.940	0.000
z	0.000	0.000	4.083

<r²>	45.129
(<r²>)^1/2	6.718

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)