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	hartrees
Energy at 0K	-132.642628
Energy at 298.15K	-132.644693
HF Energy	-132.642628
Nuclear repulsion energy	59.409501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3422	15.27
2	A'	3519	3371	98.04
3	A'	2273	2177	134.56
4	A'	1619	1551	26.39
5	A'	1101	1055	17.67
6	A'	592	568	162.54
7	A'	483	463	121.84
8	A'	395	378	15.16
9	A"	3668	3514	41.17
10	A"	1185	1135	0.40
11	A"	658	630	42.80
12	A"	350	335	7.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	1.368	0.000
C2	0.000	0.157	0.000
N3	0.085	-1.189	0.000
H4	-0.026	2.434	0.000
H5	-0.268	-1.633	0.836
H6	-0.268	-1.633	-0.836

	C1	C2	N3	H4	H5	H6
C1		1.2108	2.5584	1.0663	3.1269	3.1269
C2	1.2108		1.3486	2.2771	1.9944	1.9944
N3	2.5584	1.3486		3.6246	1.0108	1.0108
H4	1.0663	2.2771	3.6246		4.1598	4.1598
H5	3.1269	1.9944	1.0108	4.1598		1.6720
H6	3.1269	1.9944	1.0108	4.1598	1.6720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.648	C2	C1	H4	179.189
C2	N3	H5	114.650	C2	N3	H6	114.650
H5	N3	H6	111.596

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B1B95/aug-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	0.871
2	C	-0.292
3	N	-0.070
4	H	-0.478
5	H	-0.016
6	H	-0.016

	x	y	z	Total
	-1.030	-1.456	0.000	1.784
CHELPG
AIM
ESP

	x	y	z
x	3.785	0.004	0.000
y	0.004	7.456	0.000
z	0.000	0.000	3.753

<r²>	44.606
(<r²>)^1/2	6.679

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)