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	hartrees
Energy at 0K	-132.574360
Energy at 298.15K	-132.576548
HF Energy	-132.574360
Nuclear repulsion energy	59.683399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3570	3431	17.37
2	A'	3496	3360	95.94
3	A'	2266	2178	118.67
4	A'	1636	1573	28.82
5	A'	1102	1059	16.11
6	A'	621	597	185.82
7	A'	501	482	122.27
8	A'	440	422	9.79
9	A"	3657	3514	38.54
10	A"	1201	1154	0.04
11	A"	705	677	39.76
12	A"	376	361	8.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.030	1.360	0.000
C2	0.000	0.159	0.000
N3	0.104	-1.182	0.000
H4	-0.063	2.421	0.000
H5	-0.243	-1.630	0.834
H6	-0.243	-1.630	-0.834

	C1	C2	N3	H4	H5	H6
C1		1.2013	2.5456	1.0617	3.1114	3.1114
C2	1.2013		1.3452	2.2629	1.9889	1.9889
N3	2.5456	1.3452		3.6071	1.0087	1.0087
H4	1.0617	2.2629	3.6071		4.1399	4.1399
H5	3.1114	1.9889	1.0087	4.1399		1.6688
H6	3.1114	1.9889	1.0087	4.1399	1.6688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.985	C2	C1	H4	179.625
C2	N3	H5	114.576	C2	N3	H6	114.576
H5	N3	H6	111.628

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBE1PBE/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	-0.408
2	C	0.139
3	N	-0.200
4	H	0.140
5	H	0.164
6	H	0.164

	x	y	z	Total
	-1.015	-1.559	0.000	1.860
CHELPG
AIM
ESP

	x	y	z
x	2.856	-0.027	0.000
y	-0.027	6.869	0.000
z	0.000	0.000	3.047

<r²>	44.095
(<r²>)^1/2	6.640

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)