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State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C*V	³Σ
2	1	yes	CS	¹A^'

	hartrees
Energy at 0K	-130.691785
Energy at 298.15K
HF Energy	-130.691785
Nuclear repulsion energy	47.952330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3588	3588	112.00
2	Σ	2435	2435	21.01
3	Σ	1165	1165	0.56
4	Π	492	492	0.95
4	Π	492	492	0.95
5	Π	958i	958i	68.20
5	Π	958i	958i	68.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.225
C2	0.000	0.000	0.130
N3	0.000	0.000	1.265
H4	0.000	0.000	-2.277

	C1	C2	N3	H4
C1		1.3549	2.4899	1.0521
C2	1.3549		1.1349	2.4070
N3	2.4899	1.1349		3.5419
H4	1.0521	2.4070	3.5419

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: ROHF/cc-pVQZ

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	-130.673461
Energy at 298.15K	-130.673001
HF Energy	-130.673461
Nuclear repulsion energy	47.553192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3224	4.20
2	A'	2341	2341	38.86
3	A'	1135	1135	71.30
4	A'	1016	1016	19.77
5	A'	488	488	27.57
6	A"	353	353	17.16

Atom	x (Å)	y (Å)
C1	-0.253	-1.265
C2	0.000	0.113
N3	0.118	1.245
H4	0.691	-1.801

	C1	C2	N3	H4
C1		1.4010	2.5378	1.0860
C2	1.4010		1.1387	2.0346
N3	2.5378	1.1387		3.0995
H4	1.0860	2.0346	3.0995

Number	Element	Mulliken
1	C	-0.183
2	C	0.217
3	N	-0.242
4	H	0.208

	x	y	z	Total
	0.000	0.000	-4.016	4.016
CHELPG
AIM
ESP

<r²>	36.111
(<r²>)^1/2	6.009

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: ROHF/cc-pVQZ

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)