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	hartrees
Energy at 0K	-132.606421
Energy at 298.15K	-132.608429
HF Energy	-132.606421
Nuclear repulsion energy	58.896390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3453	3423	69.15
2	A'	3414	3385	8.53
3	A'	2204	2186	88.50
4	A'	1590	1577	16.46
5	A'	1066	1057	10.04
6	A'	688	682	186.28
7	A'	474	470	71.05
8	A'	335	332	15.47
9	A"	3497	3467	16.96
10	A"	1189	1179	0.21
11	A"	652	646	29.43
12	A"	329	326	6.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	1.379	0.000
C2	0.000	0.156	0.000
N3	0.103	-1.201	0.000
H4	-0.030	2.452	0.000
H5	-0.310	-1.629	0.833
H6	-0.310	-1.629	-0.833

	C1	C2	N3	H4	H5	H6
C1		1.2226	2.5821	1.0732	3.1349	3.1349
C2	1.2226		1.3609	2.2958	1.9939	1.9939
N3	2.5821	1.3609		3.6550	1.0234	1.0234
H4	1.0732	2.2958	3.6550		4.1739	4.1739
H5	3.1349	1.9939	1.0234	4.1739		1.6661
H6	3.1349	1.9939	1.0234	4.1739	1.6661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.205	C2	C1	H4	179.517
C2	N3	H5	112.729	C2	N3	H6	112.729
H5	N3	H6	108.974

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B97D3/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	-0.074
2	C	0.046
3	N	-0.159
4	H	-0.028
5	H	0.108
6	H	0.108

	x	y	z	Total
	-1.156	-1.545	0.000	1.929
CHELPG
AIM
ESP

	x	y	z
x	2.055	0.084	0.000
y	0.084	6.810	0.000
z	0.000	0.000	2.427

<r²>	44.775
(<r²>)^1/2	6.691

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B97D3/cc-pVDZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)