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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	-131.154819
Energy at 298.15K	-131.154323
HF Energy	-130.723478
Nuclear repulsion energy	47.675170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3361	3216	22.39
2	A'	1962	1878	34.35
3	A'	1127	1079	33.71
4	A'	683	654	12.99
5	A'	418	400	3.12
6	A"	486	465	3.19

Atom	x (Å)	y (Å)
C1	-0.079	-1.234
C2	0.000	0.108
N3	-0.009	1.267
H4	0.540	-2.108

	C1	C2	N3	H4
C1		1.3443	2.5018	1.0704
C2	1.3443		1.1589	2.2804
N3	2.5018	1.1589		3.4189
H4	1.0704	2.2804	3.4189

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCD/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	-131.152461
Energy at 298.15K
HF Energy	-130.722042
Nuclear repulsion energy	47.839681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3461	3312	67.86
2	Σ	1593	1524	69.19
3	Σ	1246	1192	41.97
4	Π	476	456	0.14
4	Π	476	456	0.14
5	Π	392i	375i	47.27
5	Π	392i	375i	47.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.203
C2	0.000	0.000	0.092
N3	0.000	0.000	1.276
H4	0.000	0.000	-2.265

	C1	C2	N3	H4
C1		1.2944	2.4784	1.0619
C2	1.2944		1.1841	2.3562
N3	2.4784	1.1841		3.5403
H4	1.0619	2.3562	3.5403

	hartrees
Energy at 0K	-131.143838
Energy at 298.15K	-131.143282
HF Energy	-130.664780
Nuclear repulsion energy	46.918078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	2936	7.70
2	A'	2239	2143	25.42
3	A'	1083	1037	65.29
4	A'	980	938	10.17
5	A'	433	414	18.25
6	A"	318	305	12.35

Atom	x (Å)	y (Å)
C1	-0.058	-1.301
C2	0.000	0.105
N3	-0.089	1.266
H4	0.973	-1.682

	C1	C2	N3	H4
C1		1.4070	2.5669	1.0990
C2	1.4070		1.1643	2.0344
N3	2.5669	1.1643		3.1332
H4	1.0990	2.0344	3.1332

Number	Element	Mulliken
1	C	-0.805
2	C	0.782
3	N	-0.538
4	H	0.561

	x	y	z	Total
	0.000	0.000	-3.530	3.530
CHELPG
AIM
ESP

<r²>	35.826
(<r²>)^1/2	5.985

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCD/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)