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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	-131.267533
Energy at 298.15K	-131.266776
HF Energy	-131.267533
Nuclear repulsion energy	47.076164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3353	3318	44.25
2	A'	1802	1783	28.65
3	A'	1227	1215	3.93
4	A'	450	445	8.75
5	A'	341	337	42.74
6	A"	447	442	1.40

Atom	x (Å)	y (Å)
C1	0.076	-1.221
C2	0.000	0.082
N3	-0.146	1.288
H4	0.563	-2.180

	C1	C2	N3	H4
C1		1.3058	2.5189	1.0754
C2	1.3058		1.2143	2.3316
N3	2.5189	1.2143		3.5398
H4	1.0754	2.3316	3.5398

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-131.267213
Energy at 298.15K
HF Energy	-131.267213
Nuclear repulsion energy	47.117725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3406	3371	68.84
2	Σ	1775	1756	28.91
3	Σ	1250	1237	2.88
4	Π	450	445	0.69
4	Π	450	445	0.69
5	Π	250i	248i	45.01
5	Π	250i	248i	45.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.215
C2	0.000	0.000	0.080
N3	0.000	0.000	1.299
H4	0.000	0.000	-2.286

	C1	C2	N3	H4
C1		1.2944	2.5142	1.0714
C2	1.2944		1.2197	2.3658
N3	2.5142	1.2197		3.5855
H4	1.0714	2.3658	3.5855

	hartrees
Energy at 0K	-131.241137
Energy at 298.15K	-131.240567
HF Energy	-131.241137
Nuclear repulsion energy	46.693004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3000	2969	9.20
2	A'	2024	2003	16.47
3	A'	1092	1081	20.74
4	A'	897	887	59.51
5	A'	454	450	21.13
6	A"	310	307	10.07

Atom	x (Å)	y (Å)
C1	0.235	-1.262
C2	0.000	0.088
N3	-0.390	1.220
H4	1.321	-1.494

	C1	C2	N3	H4
C1		1.3709	2.5602	1.1101
C2	1.3709		1.1975	2.0612
N3	2.5602	1.1975		3.2088
H4	1.1101	2.0612	3.2088

Number	Element	Mulliken
1	C	-0.193
2	C	0.319
3	N	-0.359
4	H	0.233

	x	y	z	Total
	0.000	0.000	-3.170	3.170
CHELPG
AIM
ESP

<r²>	36.090
(<r²>)^1/2	6.008

Number	Element	Mulliken
1	C	-0.258
2	C	0.365
3	N	-0.302
4	H	0.195

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBE/6-31G(2df,p)

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)