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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	-131.014817
Energy at 298.15K	-131.014420
HF Energy	-130.687778
Nuclear repulsion energy	47.097361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3352	3193	16.34
2	A'	2269	2161	2.97
3	A'	1067	1016	31.13
4	A'	849	809	7.45
5	A'	441	420	4.01
6	A"	520	495	6.57

Atom	x (Å)	y (Å)
C1	-0.274	-1.239
C2	0.000	0.123
N3	0.186	1.262
H4	0.338	-2.138

	C1	C2	N3	H4
C1		1.3892	2.5434	1.0873
C2	1.3892		1.1547	2.2862
N3	2.5434	1.1547		3.4040
H4	1.0873	2.2862	3.4040

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2/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	-131.008887
Energy at 298.15K
HF Energy	-130.687815
Nuclear repulsion energy	47.382433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3482	3317	85.13
2	Σ	1697	1617	36.41
3	Σ	1194	1137	44.85
4	Π	503	479	0.79
4	Π	503	479	0.79
5	Π	524i	499i	50.20
5	Π	524i	499i	50.20

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	-2.295

	C1	C2	N3	H4
C1		1.3227	2.5051	1.0755
C2	1.3227		1.1824	2.3982
N3	2.5051	1.1824		3.5806
H4	1.0755	2.3982	3.5806

	hartrees
Energy at 0K	-131.010922
Energy at 298.15K	-131.010352
HF Energy	-130.627522
Nuclear repulsion energy	46.155971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	2944	19.20
2	A'	2247	2140	11.31
3	A'	1067	1016	66.71
4	A'	986	939	1.99
5	A'	404	384	15.29
6	A"	334	318	12.10

Atom	x (Å)	y (Å)
C1	0.073	-1.317
C2	0.000	0.100
N3	-0.227	1.271
H4	1.151	-1.597

	C1	C2	N3	H4
C1		1.4186	2.6051	1.1136
C2	1.4186		1.1928	2.0508
N3	2.6051	1.1928		3.1823
H4	1.1136	2.0508	3.1823

Number	Element	Mulliken
1	C	-0.024
2	C	0.017
3	N	-0.105
4	H	0.112

	x	y	z	Total
	0.000	0.000	-3.537	3.537
CHELPG
AIM
ESP

<r²>	36.309
(<r²>)^1/2	6.026

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2/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)