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	hartrees
Energy at 0K	-132.615177
Energy at 298.15K	-132.617268
HF Energy	-132.615177
Nuclear repulsion energy	59.446360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3565	3404	11.01
2	A'	3531	3371	79.87
3	A'	2291	2187	87.83
4	A'	1678	1602	30.91
5	A'	1108	1058	13.39
6	A'	666	636	243.43
7	A'	492	470	87.04
8	A'	365	348	30.49
9	A"	3657	3491	27.40
10	A"	1220	1165	0.20
11	A"	669	639	35.53
12	A"	366	350	4.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.056	1.365	0.000
C2	0.000	0.159	0.000
N3	0.130	-1.186	0.000
H4	-0.121	2.426	0.000
H5	-0.226	-1.636	0.833
H6	-0.226	-1.636	-0.833

	C1	C2	N3	H4	H5	H6
C1		1.2069	2.5577	1.0635	3.1190	3.1190
C2	1.2069		1.3516	2.2703	1.9921	1.9921
N3	2.5577	1.3516		3.6211	1.0115	1.0115
H4	1.0635	2.2703	3.6211		4.1482	4.1482
H5	3.1190	1.9921	1.0115	4.1482		1.6661
H6	3.1190	1.9921	1.0115	4.1482	1.6661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.139	C2	C1	H4	179.122
C2	N3	H5	114.144	C2	N3	H6	114.144
H5	N3	H6	110.890

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B1B95/6-31G**

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	-0.321
2	C	0.265
3	N	-0.859
4	H	0.204
5	H	0.356
6	H	0.356

	x	y	z	Total
	-1.246	-1.413	0.000	1.884
CHELPG
AIM
ESP

	x	y	z
x	1.696	-0.110	0.000
y	-0.110	6.251	0.000
z	0.000	0.000	2.157

<r²>	44.036
(<r²>)^1/2	6.636

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)