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	hartrees
Energy at 0K	-132.563049
Energy at 298.15K	-132.564723
HF Energy	-132.563049
Nuclear repulsion energy	59.022251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3558	18.11
2	A'	3474	3474	67.17
3	A'	2217	2217	100.52
4	A'	1667	1667	43.64
5	A'	1103	1103	16.15
6	A'	486	486	0.06
7	A'	340	340	523.14
8	A'	260	260	30.75
9	A"	3673	3673	28.28
10	A"	1156	1156	8.33
11	A"	671	671	42.74
12	A"	337	337	9.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	1.385	0.000
C2	0.000	0.161	0.000
N3	-0.012	-1.187	0.000
H4	0.012	2.452	0.000
H5	-0.017	-1.709	0.864
H6	-0.017	-1.709	-0.864

	C1	C2	N3	H4	H5	H6
C1		1.2249	2.5724	1.0663	3.2130	3.2130
C2	1.2249		1.3475	2.2910	2.0598	2.0598
N3	2.5724	1.3475		3.6385	1.0095	1.0095
H4	1.0663	2.2910	3.6385		4.2496	4.2496
H5	3.2130	2.0598	1.0095	4.2496		1.7276
H6	3.2130	2.0598	1.0095	4.2496	1.7276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	179.684	C2	C1	H4	178.863
C2	N3	H5	121.163	C2	N3	H6	121.163
H5	N3	H6	117.674

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B97D3/6-31G

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	-0.209
2	C	0.140
3	N	-0.813
4	H	0.212
5	H	0.335
6	H	0.335

	x	y	z	Total
	-0.046	-1.913	0.000	1.914
CHELPG
AIM
ESP

	x	y	z
x	1.323	0.065	0.000
y	0.065	6.464	0.000
z	0.000	0.000	1.950

<r²>	44.739
(<r²>)^1/2	6.689

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B97D3/6-31G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)