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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	-21.627103
Energy at 298.15K	-21.626078
HF Energy	-21.627103
Nuclear repulsion energy	22.709393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3363	3277	37.37
2	A'	1582	1542	41.06
3	A'	1197	1167	1.46
4	A'	417	406	0.09
5	A'	177	173	57.43
6	A"	418	408	0.53

Atom	x (Å)	y (Å)
C1	0.180	-1.223
C2	0.000	0.076
N3	-0.247	1.296
H4	0.648	-2.188

	C1	C2	N3	H4
C1		1.3111	2.5548	1.0728
C2	1.3111		1.2449	2.3548
N3	2.5548	1.2449		3.5971
H4	1.0728	2.3548	3.5971

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3LYP/CEP-121G

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	-21.627080
Energy at 298.15K
HF Energy	-21.627080
Nuclear repulsion energy	22.715076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3392	3306	51.05
2	Σ	1568	1528	42.08
3	Σ	1205	1174	0.41
4	Π	414	403	0.79
4	Π	414	403	0.79
5	Π	30i	29i	66.30
5	Π	30i	29i	66.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.230
C2	0.000	0.000	0.072
N3	0.000	0.000	1.322
H4	0.000	0.000	-2.301

	C1	C2	N3	H4
C1		1.3019	2.5523	1.0701
C2	1.3019		1.2504	2.3721
N3	2.5523	1.2504		3.6224
H4	1.0701	2.3721	3.6224

	hartrees
Energy at 0K	-21.594553
Energy at 298.15K	-21.593989
HF Energy	-21.594553
Nuclear repulsion energy	22.558366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2965	2889	23.66
2	A'	1956	1906	20.41
3	A'	1046	1020	62.83
4	A'	862	840	35.84
5	A'	428	417	25.95
6	A"	343	334	1.25

Atom	x (Å)	y (Å)
C1	0.335	-1.266
C2	0.000	0.100
N3	-0.493	1.204
H4	1.437	-1.429

	C1	C2	N3	H4
C1		1.4062	2.6048	1.1135
C2	1.4062		1.2090	2.0980
N3	2.6048	1.2090		3.2642
H4	1.1135	2.0980	3.2642

Number	Element	Mulliken
1	C	-0.229
2	C	-0.324
3	N	0.259
4	H	0.293

	x	y	z	Total
	0.000	0.000	-3.345	3.345
CHELPG
AIM
ESP

<r²>	30.658
(<r²>)^1/2	5.537

Number	Element	Mulliken
1	C	-0.088
2	C	-0.311
3	N	0.261
4	H	0.138

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3LYP/CEP-121G

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)