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	hartrees
Energy at 0K	-132.642535
Energy at 298.15K	-132.644594
HF Energy	-132.642535
Nuclear repulsion energy	59.339838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3433	21.22
2	A'	3504	3364	97.60
3	A'	2253	2163	140.24
4	A'	1641	1575	35.98
5	A'	1104	1060	19.88
6	A'	570	548	180.55
7	A'	481	462	169.68
8	A'	386	371	36.59
9	A"	3677	3530	48.30
10	A"	1188	1140	0.25
11	A"	679	652	54.86
12	A"	371	356	8.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.042	1.370	0.000
C2	0.000	0.158	0.000
N3	0.107	-1.187	0.000
H4	-0.085	2.435	0.000
H5	-0.208	-1.650	0.841
H6	-0.208	-1.650	-0.841

	C1	C2	N3	H4	H5	H6
C1		1.2125	2.5611	1.0653	3.1398	3.1398
C2	1.2125		1.3493	2.2777	2.0057	2.0057
N3	2.5611	1.3493		3.6263	1.0113	1.0113
H4	1.0653	2.2777	3.6263		4.1724	4.1724
H5	3.1398	2.0057	1.0113	4.1724		1.6829
H6	3.1398	2.0057	1.0113	4.1724	1.6829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.405	C2	C1	H4	179.656
C2	N3	H5	115.600	C2	N3	H6	115.600
H5	N3	H6	112.610

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3PW91/6-31+G**

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	0.232
2	C	-0.371
3	N	-0.724
4	H	0.221
5	H	0.321
6	H	0.321

	x	y	z	Total
	-1.060	-1.583	0.000	1.905
CHELPG
AIM
ESP

	x	y	z
x	2.897	-0.148	0.000
y	-0.148	7.203	0.000
z	0.000	0.000	2.831

<r²>	44.672
(<r²>)^1/2	6.684

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)