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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	-131.032529
Energy at 298.15K	-131.032122
HF Energy	-130.692315
Nuclear repulsion energy	47.089175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3338	3201	13.67
2	A'	2283	2190	0.90
3	A'	1058	1015	32.80
4	A'	846	812	5.09
5	A'	435	417	4.31
6	A"	512	491	6.60

Atom	x (Å)	y (Å)
C1	-0.277	-1.239
C2	0.000	0.124
N3	0.190	1.262
H4	0.330	-2.139

	C1	C2	N3	H4
C1		1.3911	2.5448	1.0854
C2	1.3911		1.1540	2.2868
N3	2.5448	1.1540		3.4039
H4	1.0854	2.2868	3.4039

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2/aug-cc-pVDZ

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	-131.026309
Energy at 298.15K
HF Energy	-130.692157
Nuclear repulsion energy	47.390361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3467	3325	75.26
2	Σ	1698	1629	41.69
3	Σ	1188	1139	48.37
4	Π	496	476	0.66
4	Π	496	476	0.66
5	Π	572i	549i	51.58
5	Π	572i	549i	51.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.220
C2	0.000	0.000	0.103
N3	0.000	0.000	1.285
H4	0.000	0.000	-2.294

	C1	C2	N3	H4
C1		1.3232	2.5050	1.0742
C2	1.3232		1.1818	2.3975
N3	2.5050	1.1818		3.5793
H4	1.0742	2.3975	3.5793

	hartrees
Energy at 0K	-131.030749
Energy at 298.15K	-131.030156
HF Energy	-130.633239
Nuclear repulsion energy	46.117592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	2951	11.27
2	A'	2219	2128	9.86
3	A'	1064	1020	69.54
4	A'	977	937	2.39
5	A'	401	384	15.83
6	A"	315	302	12.62

Atom	x (Å)	y (Å)
C1	0.090	-1.316
C2	0.000	0.100
N3	-0.244	1.270
H4	1.167	-1.591

	C1	C2	N3	H4
C1		1.4191	2.6071	1.1120
C2	1.4191		1.1945	2.0551
N3	2.6071	1.1945		3.1899
H4	1.1120	2.0551	3.1899

Number	Element	Mulliken
1	C	0.605
2	C	-0.047
3	N	-0.300
4	H	-0.258

	x	y	z	Total
	0.000	0.000	-3.810	3.810
CHELPG
AIM
ESP

<r²>	36.617
(<r²>)^1/2	6.051

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2/aug-cc-pVDZ

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)