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	hartrees
Energy at 0K	-131.893930
Energy at 298.15K	-131.896328
HF Energy	-131.893930
Nuclear repulsion energy	59.714445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3584	3429	31.01
2	A'	3540	3387	92.23
3	A'	2307	2207	103.59
4	A'	1694	1620	55.79
5	A'	1151	1101	18.78
6	A'	734	702	130.17
7	A'	572	547	5.29
8	A'	384	367	413.43
9	A"	3686	3526	47.70
10	A"	1186	1135	10.10
11	A"	902	863	28.17
12	A"	483	463	21.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	1.366	0.000
C2	0.000	0.159	0.000
N3	0.000	-1.170	0.000
H4	0.003	2.424	0.000
H5	0.000	-1.691	0.864
H6	0.000	-1.691	-0.864

	C1	C2	N3	H4	H5	H6
C1		1.2070	2.5357	1.0581	3.1771	3.1771
C2	1.2070		1.3287	2.2651	2.0422	2.0422
N3	2.5357	1.3287		3.5938	1.0094	1.0094
H4	1.0581	2.2651	3.5938		4.2052	4.2052
H5	3.1771	2.0422	1.0094	4.2052		1.7283
H6	3.1771	2.0422	1.0094	4.2052	1.7283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	179.967	C2	C1	H4	179.751
C2	N3	H5	121.117	C2	N3	H6	121.117
H5	N3	H6	117.766

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B1B95/3-21G

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	-0.035
2	C	0.137
3	N	-1.013
4	H	0.254
5	H	0.329
6	H	0.329

	x	y	z	Total
	0.007	-2.033	0.000	2.033
CHELPG
AIM
ESP

	x	y	z
x	1.013	-0.003	0.000
y	-0.003	5.956	0.000
z	0.000	0.000	1.708

<r²>	43.878
(<r²>)^1/2	6.624

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)