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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	-131.308360
Energy at 298.15K	-131.307577
HF Energy	-131.308360
Nuclear repulsion energy	47.220246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3286	43.26
2	A'	1785	1765	24.04
3	A'	1222	1208	3.63
4	A'	438	433	7.40
5	A'	335	332	39.63
6	A"	429	424	0.52

Atom	x (Å)	y (Å)
C1	0.074	-1.218
C2	0.000	0.084
N3	-0.142	1.284
H4	0.553	-2.180

	C1	C2	N3	H4
C1		1.3038	2.5111	1.0742
C2	1.3038		1.2085	2.3299
N3	2.5111	1.2085		3.5325
H4	1.0742	2.3299	3.5325

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-131.308068
Energy at 298.15K
HF Energy	-131.308068
Nuclear repulsion energy	47.257384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3366	3328	65.86
2	Σ	1757	1738	23.00
3	Σ	1244	1230	2.68
4	Π	427	422	0.06
4	Π	427	422	0.06
5	Π	245i	243i	44.16
5	Π	245i	243i	44.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.212
C2	0.000	0.000	0.081
N3	0.000	0.000	1.295
H4	0.000	0.000	-2.282

	C1	C2	N3	H4
C1		1.2930	2.5066	1.0708
C2	1.2930		1.2136	2.3637
N3	2.5066	1.2136		3.5774
H4	1.0708	2.3637	3.5774

	hartrees
Energy at 0K	-131.282459
Energy at 298.15K	-131.281869
HF Energy	-131.282459
Nuclear repulsion energy	46.865628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2996	2962	3.93
2	A'	2010	1987	15.94
3	A'	1090	1077	21.37
4	A'	898	887	62.59
5	A'	450	445	22.38
6	A"	293	289	9.29

Atom	x (Å)	y (Å)
C1	0.225	-1.259
C2	0.000	0.089
N3	-0.379	1.219
H4	1.302	-1.510

	C1	C2	N3	H4
C1		1.3669	2.5508	1.1055
C2	1.3669		1.1918	2.0620
N3	2.5508	1.1918		3.2051
H4	1.1055	2.0620	3.2051

Number	Element	Mulliken
1	C	-0.688
2	C	0.625
3	N	-0.446
4	H	0.509

	x	y	z	Total
	0.000	0.000	-3.240	3.240
CHELPG
AIM
ESP

<r²>	36.388
(<r²>)^1/2	6.032

Number	Element	Mulliken
1	C	-0.359
2	C	0.291
3	N	-0.231
4	H	0.299

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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)