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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	-130.168969
Energy at 298.15K	-130.168654
HF Energy	-129.950448
Nuclear repulsion energy	47.309260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3339	3165	7.02
2	A'	2130	2019	13.12
3	A'	1070	1015	27.70
4	A'	860	815	2.36
5	A'	496	470	3.15
6	A"	580	550	3.55

Atom	x (Å)	y (Å)
C1	-0.311	-1.222
C2	0.000	0.118
N3	0.229	1.251
H4	0.265	-2.131

	C1	C2	N3	H4
C1		1.3755	2.5309	1.0765
C2	1.3755		1.1557	2.2648
N3	2.5309	1.1557		3.3822
H4	1.0765	2.2648	3.3822

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2=FULL/3-21G*

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	-130.163803
Energy at 298.15K
HF Energy	-129.954965
Nuclear repulsion energy	47.538138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3460	3280	54.02
2	Σ	1550	1469	31.54
3	Σ	1215	1152	32.87
4	Π	573	543	1.30
4	Π	573	543	1.30
5	Π	413i	392i	57.32
5	Π	413i	392i	57.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.211
C2	0.000	0.000	0.093
N3	0.000	0.000	1.284
H4	0.000	0.000	-2.277

	C1	C2	N3	H4
C1		1.3040	2.4950	1.0655
C2	1.3040		1.1910	2.3695
N3	2.4950	1.1910		3.5605
H4	1.0655	2.3695	3.5605

	hartrees
Energy at 0K	-130.151732
Energy at 298.15K	-130.151265
HF Energy	-129.877064
Nuclear repulsion energy	46.130098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3005	2849	27.78
2	A'	2248	2131	13.79
3	A'	1111	1053	85.62
4	A'	884	838	1.65
5	A'	429	407	18.71
6	A"	436	413	10.95

Atom	x (Å)	y (Å)
C1	0.003	-1.318
C2	0.000	0.104
N3	-0.152	1.285
H4	1.041	-1.707

	C1	C2	N3	H4
C1		1.4215	2.6070	1.1082
C2	1.4215		1.1906	2.0888
N3	2.6070	1.1906		3.2207
H4	1.1082	2.0888	3.2207

Number	Element	Mulliken
1	C	0.013
2	C	0.091
3	N	-0.433
4	H	0.329

	x	y	z	Total
	0.000	0.000	-3.322	3.322
CHELPG
AIM
ESP

<r²>	36.134
(<r²>)^1/2	6.011

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2=FULL/3-21G*

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)