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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	-131.449580
Energy at 298.15K	-131.448911
HF Energy	-131.449580
Nuclear repulsion energy	47.036360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3365	3255	28.24
2	A'	1801	1742	38.71
3	A'	1210	1171	7.44
4	A'	509	492	33.65
5	A'	393	380	8.38
6	A"	424	410	0.19

Atom	x (Å)	y (Å)
C1	0.137	-1.224
C2	0.000	0.089
N3	-0.227	1.273
H4	0.769	-2.098

	C1	C2	N3	H4
C1		1.3201	2.5238	1.0781
C2	1.3201		1.2059	2.3175
N3	2.5238	1.2059		3.5146
H4	1.0781	2.3175	3.5146

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: TPSSh/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	-131.448543
Energy at 298.15K
HF Energy	-131.448543
Nuclear repulsion energy	47.113599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3435	3323	62.80
2	Σ	1730	1673	40.95
3	Σ	1254	1213	4.29
4	Π	426	412	0.00
4	Π	426	412	0.00
5	Π	374i	362i	45.35
5	Π	374i	362i	45.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.217
C2	0.000	0.000	0.083
N3	0.000	0.000	1.299
H4	0.000	0.000	-2.289

	C1	C2	N3	H4
C1		1.2997	2.5151	1.0721
C2	1.2997		1.2154	2.3718
N3	2.5151	1.2154		3.5872
H4	1.0721	2.3718	3.5872

	hartrees
Energy at 0K	-131.420413
Energy at 298.15K	-131.419821
HF Energy	-131.420413
Nuclear repulsion energy	46.690556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3047	2947	8.60
2	A'	2064	1996	23.40
3	A'	1081	1046	41.85
4	A'	948	917	39.82
5	A'	442	428	22.15
6	A"	288	278	7.87

Atom	x (Å)	y (Å)
C1	0.202	-1.274
C2	0.000	0.094
N3	-0.356	1.229
H4	1.283	-1.517

	C1	C2	N3	H4
C1		1.3828	2.5645	1.1084
C2	1.3828		1.1897	2.0592
N3	2.5645	1.1897		3.1978
H4	1.1084	2.0592	3.1978

Number	Element	Mulliken
1	C	0.645
2	C	0.076
3	N	-0.373
4	H	-0.347

	x	y	z	Total
	0.000	0.000	-3.325	3.325
CHELPG
AIM
ESP

<r²>	36.472
(<r²>)^1/2	6.039

Number	Element	Mulliken
1	C	0.099
2	C	0.247
3	N	-0.262
4	H	-0.083

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: TPSSh/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)