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	hartrees
Energy at 0K	-132.660296
Energy at 298.15K	-132.662406
HF Energy	-132.660296
Nuclear repulsion energy	59.552725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3425	10.13
2	A'	3485	3355	74.49
3	A'	2257	2173	106.47
4	A'	1689	1626	36.89
5	A'	1097	1056	14.06
6	A'	623	600	236.34
7	A'	489	471	106.71
8	A'	387	372	32.13
9	A"	3643	3507	23.00
10	A"	1222	1177	0.20
11	A"	686	661	38.80
12	A"	376	362	9.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	1.364	0.000
C2	0.000	0.159	0.000
N3	0.093	-1.185	0.000
H4	-0.046	2.427	0.000
H5	-0.251	-1.636	0.836
H6	-0.251	-1.636	-0.836

	C1	C2	N3	H4	H5	H6
C1		1.2044	2.5509	1.0635	3.1226	3.1226
C2	1.2044		1.3475	2.2678	1.9962	1.9962
N3	2.5509	1.3475		3.6143	1.0104	1.0104
H4	1.0635	2.2678	3.6143		4.1527	4.1527
H5	3.1226	1.9962	1.0104	4.1527		1.6723
H6	3.1226	1.9962	1.0104	4.1527	1.6723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.860	C2	C1	H4	179.263
C2	N3	H5	114.939	C2	N3	H6	114.939
H5	N3	H6	111.703

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3PW91/6-311G*

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	-0.163
2	C	0.149
3	N	-0.919
4	H	0.234
5	H	0.349
6	H	0.349

	x	y	z	Total
	-1.180	-1.552	0.000	1.950
CHELPG
AIM
ESP

	x	y	z
x	2.140	0.004	0.000
y	0.004	6.531	0.000
z	0.000	0.000	2.451

<r²>	44.159
(<r²>)^1/2	6.645

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)