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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	-131.278456
Energy at 298.15K	-131.277712
HF Energy	-131.278456
Nuclear repulsion energy	46.840038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	3301	38.69
2	A'	1801	1790	25.17
3	A'	1215	1208	3.48
4	A'	447	445	25.40
5	A'	377	374	21.56
6	A"	415	412	0.32

Atom	x (Å)	y (Å)
C1	0.102	-1.228
C2	0.000	0.085
N3	-0.181	1.288
H4	0.655	-2.159

	C1	C2	N3	H4
C1		1.3169	2.5322	1.0834
C2	1.3169		1.2169	2.3379
N3	2.5322	1.2169		3.5475
H4	1.0834	2.3379	3.5475

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBEultrafine/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	-131.277839
Energy at 298.15K
HF Energy	-131.277839
Nuclear repulsion energy	46.891722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3376	3356	67.21
2	Σ	1768	1758	24.02
3	Σ	1242	1235	2.32
4	Π	417	414	0.03
4	Π	417	414	0.03
5	Π	332i	330i	44.96
5	Π	332i	330i	44.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.221
C2	0.000	0.000	0.082
N3	0.000	0.000	1.305
H4	0.000	0.000	-2.300

	C1	C2	N3	H4
C1		1.3032	2.5263	1.0786
C2	1.3032		1.2231	2.3817
N3	2.5263	1.2231		3.6049
H4	1.0786	2.3817	3.6049

	hartrees
Energy at 0K	-131.253488
Energy at 298.15K	-131.252862
HF Energy	-131.253488
Nuclear repulsion energy	46.488636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2995	2977	5.82
2	A'	2012	2000	16.73
3	A'	1085	1079	20.39
4	A'	901	895	60.10
5	A'	436	433	21.41
6	A"	274	272	7.43

Atom	x (Å)	y (Å)
C1	0.293	-1.256
C2	0.000	0.091
N3	-0.450	1.205
H4	1.393	-1.439

	C1	C2	N3	H4
C1		1.3787	2.5710	1.1155
C2	1.3787		1.2016	2.0696
N3	2.5710	1.2016		3.2236
H4	1.1155	2.0696	3.2236

Number	Element	Mulliken
1	C	0.660
2	C	0.128
3	N	-0.356
4	H	-0.432

	x	y	z	Total
	0.000	0.000	-3.254	3.254
CHELPG
AIM
ESP

<r²>	36.814
(<r²>)^1/2	6.067

Number	Element	Mulliken
1	C	0.069
2	C	0.326
3	N	-0.246
4	H	-0.149

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBEultrafine/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)