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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	-21.654485
Energy at 298.15K	-21.653783
HF Energy	-21.654485
Nuclear repulsion energy	22.662587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3336	3222	22.67
2	A'	1831	1768	24.73
3	A'	1204	1163	8.49
4	A'	508	490	40.90
5	A'	384	371	11.76
6	A"	419	404	0.06

Atom	x (Å)	y (Å)
C1	0.155	-1.249
C2	0.000	0.096
N3	-0.253	1.287
H4	0.842	-2.088

	C1	C2	N3	H4
C1		1.3541	2.5694	1.0838
C2	1.3541		1.2182	2.3404
N3	2.5694	1.2182		3.5486
H4	1.0838	2.3404	3.5486

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3LYP/CEP-31G*

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	-21.653447
Energy at 298.15K
HF Energy	-21.653447
Nuclear repulsion energy	22.693922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3415	3298	70.82
2	Σ	1763	1702	26.07
3	Σ	1255	1212	5.30
4	Π	419	405	0.20
4	Π	419	405	0.20
5	Π	312i	301i	72.78
5	Π	312i	301i	72.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.241
C2	0.000	0.000	0.089
N3	0.000	0.000	1.318
H4	0.000	0.000	-2.317

	C1	C2	N3	H4
C1		1.3300	2.5582	1.0765
C2	1.3300		1.2282	2.4065
N3	2.5582	1.2282		3.6347
H4	1.0765	2.4065	3.6347

	hartrees
Energy at 0K	-21.632533
Energy at 298.15K	-21.631936
HF Energy	-21.632533
Nuclear repulsion energy	22.593773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3047	2943	25.26
2	A'	2109	2036	17.26
3	A'	1054	1018	61.87
4	A'	995	961	20.64
5	A'	422	407	23.77
6	A"	307	296	5.26

Atom	x (Å)	y (Å)
C1	0.108	-1.317
C2	0.000	0.099
N3	-0.263	1.269
H4	1.192	-1.576

	C1	C2	N3	H4
C1		1.4201	2.6128	1.1142
C2	1.4201		1.1995	2.0553
N3	2.6128	1.1995		3.1951
H4	1.1142	2.0553	3.1951

Number	Element	Mulliken
1	C	-0.274
2	C	-0.473
3	N	0.342
4	H	0.405

	x	y	z	Total
	0.000	0.000	-3.303	3.303
CHELPG
AIM
ESP

<r²>	30.595
(<r²>)^1/2	5.531

Number	Element	Mulliken
1	C	-0.224
2	C	-0.328
3	N	0.379
4	H	0.173

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3LYP/CEP-31G*

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)