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	hartrees
Energy at 0K	-132.696798
Energy at 298.15K	-132.698923
HF Energy	-132.696798
Nuclear repulsion energy	59.045751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3407	75.23
2	A'	3466	3371	12.21
3	A'	2244	2182	91.27
4	A'	1626	1581	18.28
5	A'	1080	1050	10.33
6	A'	709	689	193.33
7	A'	500	486	83.85
8	A'	377	367	11.38
9	A"	3550	3452	20.08
10	A"	1209	1176	0.43
11	A"	686	667	31.84
12	A"	348	338	6.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	1.374	0.000
C2	0.000	0.158	0.000
N3	0.110	-1.198	0.000
H4	-0.046	2.444	0.000
H5	-0.301	-1.624	0.833
H6	-0.301	-1.624	-0.833

	C1	C2	N3	H4	H5	H6
C1		1.2166	2.5756	1.0699	3.1245	3.1245
C2	1.2166		1.3603	2.2865	1.9899	1.9899
N3	2.5756	1.3603		3.6452	1.0217	1.0217
H4	1.0699	2.2865	3.6452		4.1602	4.1602
H5	3.1245	1.9899	1.0217	4.1602		1.6654
H6	3.1245	1.9899	1.0217	4.1602	1.6654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.322	C2	C1	H4	179.598
C2	N3	H5	112.534	C2	N3	H6	112.534
H5	N3	H6	109.172

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: TPSSh/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	-0.065
2	C	0.030
3	N	-0.209
4	H	0.004
5	H	0.120
6	H	0.120

	x	y	z	Total
	-1.178	-1.482	0.000	1.893
CHELPG
AIM
ESP

	x	y	z
x	2.038	0.054	0.000
y	0.054	6.676	0.000
z	0.000	0.000	2.413

<r²>	44.580
(<r²>)^1/2	6.677

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: TPSSh/cc-pVDZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)