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

	hartrees
Energy at 0K	-129.539743
Energy at 298.15K	-129.538946
HF Energy	-129.488047
Nuclear repulsion energy	46.097416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3539	38.16
2	A'	1636	1636	84.18
3	A'	1138	1138	26.35
4	A'	606	606	1.54
5	A'	353	353	0.94
6	A"	427	427	1.10

Atom	x (Å)	y (Å)
C1	0.077	-1.264
C2	0.000	0.085
N3	-0.186	1.303
H4	0.840	-2.048

	C1	C2	N3	H4
C1		1.3503	2.5801	1.0941
C2	1.3503		1.2327	2.2917
N3	2.5801	1.2327		3.5043
H4	1.0941	2.2917	3.5043

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP/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	-129.539775
Energy at 298.15K	-129.538807
HF Energy	-129.490748
Nuclear repulsion energy	46.069338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3663	3663	117.52
2	Σ	1506	1506	74.05
3	Σ	969	969	117.39
4	Π	429	429	3.48
4	Π	429	429	3.48
5	Π	335	335	14.51
5	Π	335	335	14.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.222
C2	0.000	0.000	0.036
N3	0.000	0.000	1.346
H4	0.000	0.000	-2.304

	C1	C2	N3	H4
C1		1.2588	2.5681	1.0818
C2	1.2588		1.3093	2.3406
N3	2.5681	1.3093		3.6499
H4	1.0818	2.3406	3.6499

	hartrees
Energy at 0K	-129.509739
Energy at 298.15K	-129.509012
HF Energy	-129.435196
Nuclear repulsion energy	45.130149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3200	10.36
2	A'	2058	2058	99.80
3	A'	1164	1164	34.72
4	A'	920	920	8.30
5	A'	392	392	11.34
6	A"	315	315	2.38

Atom	x (Å)	y (Å)
C1	0.373	-1.294
C2	0.000	0.103
N3	-0.536	1.206
H4	1.513	-1.298

	C1	C2	N3	H4
C1		1.4460	2.6598	1.1398
C2	1.4460		1.2259	2.0620
N3	2.6598	1.2259		3.2351
H4	1.1398	2.0620	3.2351

Number	Element	Mulliken
1	C	-0.058
2	C	0.013
3	N	-0.090
4	H	0.136

	x	y	z	Total
	0.000	0.000	-2.368	2.368
CHELPG
AIM
ESP

<r²>	36.367
(<r²>)^1/2	6.030

Number	Element	Mulliken
1	C	0.021
2	C	0.020
3	N	-0.115
4	H	0.074

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP/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)