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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	-131.262116
Energy at 298.15K	-131.261406
HF Energy	-131.262116
Nuclear repulsion energy	46.901049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3338	3292	36.97
2	A'	1820	1795	23.58
3	A'	1225	1208	3.94
4	A'	467	460	28.35
5	A'	383	378	24.52
6	A"	438	432	1.95

Atom	x (Å)	y (Å)
C1	0.063	-1.230
C2	0.000	0.083
N3	-0.140	1.292
H4	0.604	-2.163

	C1	C2	N3	H4
C1		1.3149	2.5299	1.0785
C2	1.3149		1.2165	2.3264
N3	2.5299	1.2165		3.5342
H4	1.0785	2.3264	3.5342

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBEultrafine/6-31G**

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	-131.261518
Energy at 298.15K
HF Energy	-131.261518
Nuclear repulsion energy	46.947222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3397	3351	68.47
2	Σ	1785	1760	24.10
3	Σ	1254	1237	3.08
4	Π	441	435	0.91
4	Π	441	435	0.91
5	Π	296i	292i	48.82
5	Π	296i	292i	48.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.220
C2	0.000	0.000	0.081
N3	0.000	0.000	1.304
H4	0.000	0.000	-2.293

	C1	C2	N3	H4
C1		1.3006	2.5238	1.0736
C2	1.3006		1.2232	2.3743
N3	2.5238	1.2232		3.5975
H4	1.0736	2.3743	3.5975

	hartrees
Energy at 0K	-131.234709
Energy at 298.15K	-131.234103
HF Energy	-131.234709
Nuclear repulsion energy	46.561849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3003	2962	12.97
2	A'	2028	2000	13.91
3	A'	1097	1082	18.15
4	A'	884	872	65.69
5	A'	433	427	20.11
6	A"	301	297	7.56

Atom	x (Å)	y (Å)
C1	0.323	-1.246
C2	0.000	0.090
N3	-0.479	1.192
H4	1.421	-1.409

	C1	C2	N3	H4
C1		1.3739	2.5665	1.1100
C2	1.3739		1.2022	2.0648
N3	2.5665	1.2022		3.2210
H4	1.1100	2.0648	3.2210

Number	Element	Mulliken
1	C	-0.029
2	C	0.294
3	N	-0.467
4	H	0.203

	x	y	z	Total
	0.000	0.000	-3.190	3.190
CHELPG
AIM
ESP

<r²>	36.307
(<r²>)^1/2	6.026

Number	Element	Mulliken
1	C	-0.103
2	C	0.326
3	N	-0.390
4	H	0.166

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBEultrafine/6-31G**

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)