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	hartrees
Energy at 0K	-131.929220
Energy at 298.15K	-131.931028
HF Energy	-131.929220
Nuclear repulsion energy	59.279594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3461	3396	9.83
2	A'	3434	3370	97.31
3	A'	2242	2200	88.69
4	A'	1597	1568	34.29
5	A'	1120	1099	12.79
6	A'	557	547	224.87
7	A'	469	460	99.40
8	A'	255	250	48.29
9	A"	3548	3482	34.53
10	A"	1152	1130	1.24
11	A"	607	595	34.33
12	A"	346	340	5.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.035	1.371	0.000
C2	0.000	0.154	0.000
N3	0.055	-1.185	0.000
H4	-0.032	2.443	0.000
H5	-0.281	-1.646	0.848
H6	-0.281	-1.646	-0.848

	C1	C2	N3	H4	H5	H6
C1		1.2174	2.5563	1.0738	3.1496	3.1496
C2	1.2174		1.3405	2.2889	2.0094	2.0094
N3	2.5563	1.3405		3.6290	1.0218	1.0218
H4	1.0738	2.2889	3.6290		4.1830	4.1830
H5	3.1496	2.0094	1.0218	4.1830		1.6956
H6	3.1496	2.0094	1.0218	4.1830	1.6956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.006	C2	C1	H4	174.796
C2	N3	H5	115.905	C2	N3	H6	115.905
H5	N3	H6	112.126

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: LSDA/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	-0.341
2	C	0.277
3	N	-0.855
4	H	0.197
5	H	0.361
6	H	0.361

	x	y	z	Total
	-1.279	-1.657	0.000	2.093
CHELPG
AIM
ESP

	x	y	z
x	1.700	0.180	0.000
y	0.180	6.531	0.000
z	0.000	0.000	2.202

<r²>	44.201
(<r²>)^1/2	6.648

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)