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	hartrees
Energy at 0K	-132.650312
Energy at 298.15K	-132.652459
HF Energy	-132.650312
Nuclear repulsion energy	59.676474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3582	3434	11.51
2	A'	3503	3358	74.28
3	A'	2274	2180	106.48
4	A'	1696	1626	37.25
5	A'	1102	1056	14.65
6	A'	638	611	237.52
7	A'	494	473	107.24
8	A'	405	388	25.69
9	A"	3669	3517	23.69
10	A"	1227	1176	0.16
11	A"	692	663	37.76
12	A"	380	365	8.95

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	1.361	0.000
C2	0.000	0.159	0.000
N3	0.098	-1.183	0.000
H4	-0.055	2.421	0.000
H5	-0.250	-1.630	0.833
H6	-0.250	-1.630	-0.833

	C1	C2	N3	H4	H5	H6
C1		1.2012	2.5463	1.0612	3.1132	3.1132
C2	1.2012		1.3460	2.2624	1.9901	1.9901
N3	2.5463	1.3460		3.6074	1.0079	1.0079
H4	1.0612	2.2624	3.6074		4.1410	4.1410
H5	3.1132	1.9901	1.0079	4.1410		1.6666
H6	3.1132	1.9901	1.0079	4.1410	1.6666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.862	C2	C1	H4	179.249
C2	N3	H5	114.686	C2	N3	H6	114.686
H5	N3	H6	111.541

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B1B95/6-311G*

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	-0.167
2	C	0.141
3	N	-0.909
4	H	0.238
5	H	0.348
6	H	0.348

	x	y	z	Total
	-1.189	-1.516	0.000	1.927
CHELPG
AIM
ESP

	x	y	z
x	2.127	-0.004	0.000
y	-0.004	6.470	0.000
z	0.000	0.000	2.441

<r²>	44.003
(<r²>)^1/2	6.634

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)