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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	-131.393870
Energy at 298.15K	-131.393154
HF Energy	-131.393870
Nuclear repulsion energy	47.586881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3404	3263	33.23
2	A'	1796	1721	35.20
3	A'	1246	1194	8.10
4	A'	469	449	12.52
5	A'	356	341	40.81
6	A"	456	438	1.22

Atom	x (Å)	y (Å)
C1	0.070	-1.212
C2	0.000	0.086
N3	-0.144	1.272
H4	0.591	-2.144

	C1	C2	N3	H4
C1		1.3000	2.4930	1.0678
C2	1.3000		1.1944	2.3072
N3	2.4930	1.1944		3.4941
H4	1.0678	2.3072	3.4941

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B1B95/6-311G*

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	-131.393484
Energy at 298.15K
HF Energy	-131.393484
Nuclear repulsion energy	47.640559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3459	3316	57.20
2	Σ	1735	1663	38.00
3	Σ	1284	1230	5.75
4	Π	457	438	0.47
4	Π	457	438	0.47
5	Π	239i	229i	53.19
5	Π	239i	229i	53.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.202
C2	0.000	0.000	0.082
N3	0.000	0.000	1.284
H4	0.000	0.000	-2.266

	C1	C2	N3	H4
C1		1.2839	2.4864	1.0635
C2	1.2839		1.2025	2.3475
N3	2.4864	1.2025		3.5500
H4	1.0635	2.3475	3.5500

	hartrees
Energy at 0K	-131.367907
Energy at 298.15K	-131.367366
HF Energy	-131.367907
Nuclear repulsion energy	47.231754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	2961	10.70
2	A'	2128	2040	21.87
3	A'	1094	1049	40.90
4	A'	956	916	42.42
5	A'	459	440	24.67
6	A"	321	308	10.51

Atom	x (Å)	y (Å)
C1	0.069	-1.277
C2	0.000	0.093
N3	-0.219	1.245
H4	1.116	-1.610

	C1	C2	N3	H4
C1		1.3712	2.5378	1.0983
C2	1.3712		1.1726	2.0359
N3	2.5378	1.1726		3.1514
H4	1.0983	2.0359	3.1514

Number	Element	Mulliken
1	C	-0.074
2	C	0.026
3	N	-0.242
4	H	0.291

	x	y	z	Total
	0.000	0.000	-3.259	3.259
CHELPG
AIM
ESP

<r²>	35.716
(<r²>)^1/2	5.976

Number	Element	Mulliken
1	C	-0.137
2	C	0.107
3	N	-0.219
4	H	0.249

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B1B95/6-311G*

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)