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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	³A^"
1	2	no	C*V	³Σ
2	1	yes	CS	¹A^'

	hartrees
Energy at 0K	-129.682086
Energy at 298.15K	-129.680934
HF Energy	-129.682086
Nuclear repulsion energy	45.641684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3221	86.81
2	A'	1538	1423	104.85
3	A'	1205	1115	9.21
4	A'	380	352	0.13
5	A'	233	216	20.84
6	A"	385	357	0.12

Atom	x (Å)	y (Å)
C1	0.481	-1.149
C2	0.000	0.060
N3	-0.587	1.214
H4	1.221	-1.956

	C1	C2	N3	H4
C1		1.3012	2.5931	1.0949
C2	1.3012		1.2946	2.3570
N3	2.5931	1.2946		3.6493
H4	1.0949	2.3570	3.6493

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: BLYP/STO-3G

States and conformations

State 1 (³A^") , Conformer 1 (CS)

State 1 (³Σ) , Conformer 2 (C*V)

State 2 (¹A^') , Conformer 1 (CS)

State 2 () , Conformer 2 ()

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-129.681989
Energy at 298.15K
HF Energy	-129.681989
Nuclear repulsion energy	45.655172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3523	3259	112.88
2	Σ	1564	1447	96.02
3	Σ	1176	1088	19.07
4	Π	383	355	0.24
4	Π	383	355	0.24
5	Π	156i	144i	21.27
5	Π	156i	144i	21.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.239
C2	0.000	0.000	0.049
N3	0.000	0.000	1.353
H4	0.000	0.000	-2.330

	C1	C2	N3	H4
C1		1.2881	2.5923	1.0910
C2	1.2881		1.3042	2.3791
N3	2.5923	1.3042		3.6833
H4	1.0910	2.3791	3.6833

	hartrees
Energy at 0K	-129.652201
Energy at 298.15K	-129.651421
HF Energy	-129.652201
Nuclear repulsion energy	44.983404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	2820	8.50
2	A'	1898	1756	87.18
3	A'	1086	1005	37.43
4	A'	885	819	5.60
5	A'	407	377	11.68
6	A"	277	256	0.29

Atom	x (Å)	y (Å)
C1	0.743	-1.103
C2	0.000	0.108
N3	-0.902	0.973
H4	1.860	-0.838

	C1	C2	N3	H4
C1		1.4208	2.6493	1.1478
C2	1.4208		1.2503	2.0866
N3	2.6493	1.2503		3.3032
H4	1.1478	2.0866	3.3032

Number	Element	Mulliken
1	C	-0.054
2	C	0.022
3	N	-0.105
4	H	0.137

	x	y	z	Total
	0.000	0.000	-2.448	2.448
CHELPG
AIM
ESP

<r²>	36.849
(<r²>)^1/2	6.070

Number	Element	Mulliken
1	C	-0.007
2	C	0.028
3	N	-0.107
4	H	0.087

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: BLYP/STO-3G

States and conformations

State 1 (3A") , Conformer 1 (CS)

State 1 (3Σ) , Conformer 2 (C*V)

State 2 (1A') , Conformer 1 (CS)

State 2 () , Conformer 2 ()

State 1 (³A^") , Conformer 1 (CS)

State 1 (³Σ) , Conformer 2 (C*V)

State 2 (¹A^') , Conformer 1 (CS)