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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	-131.260309
Energy at 298.15K	-131.259608
HF Energy	-131.260309
Nuclear repulsion energy	46.896621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3339	3284	31.96
2	A'	1823	1793	23.57
3	A'	1223	1203	3.98
4	A'	478	470	34.02
5	A'	389	382	20.62
6	A"	439	432	2.01

Atom	x (Å)	y (Å)
C1	0.060	-1.231
C2	0.000	0.084
N3	-0.139	1.292
H4	0.612	-2.158

	C1	C2	N3	H4
C1		1.3157	2.5303	1.0795
C2	1.3157		1.2161	2.3237
N3	2.5303	1.2161		3.5305
H4	1.0795	2.3237	3.5305

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	-131.259611
Energy at 298.15K
HF Energy	-131.259611
Nuclear repulsion energy	46.945920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3400	3344	62.31
2	Σ	1784	1755	24.05
3	Σ	1254	1234	3.08
4	Π	441	434	0.87
4	Π	441	434	0.87
5	Π	311i	306i	50.14
5	Π	311i	306i	50.14

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	-2.294

	C1	C2	N3	H4
C1		1.3005	2.5237	1.0745
C2	1.3005		1.2232	2.3750
N3	2.5237	1.2232		3.5982
H4	1.0745	2.3750	3.5982

	hartrees
Energy at 0K	-131.232976
Energy at 298.15K	-131.232369
HF Energy	-131.232976
Nuclear repulsion energy	46.555787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3007	2957	15.10
2	A'	2029	1996	13.88
3	A'	1099	1081	19.71
4	A'	894	879	66.86
5	A'	435	428	19.51
6	A"	301	297	7.32

Atom	x (Å)	y (Å)
C1	0.334	-1.242
C2	0.000	0.090
N3	-0.491	1.188
H4	1.432	-1.404

	C1	C2	N3	H4
C1		1.3740	2.5664	1.1099
C2	1.3740		1.2022	2.0694
N3	2.5664	1.2022		3.2268
H4	1.1099	2.0694	3.2268

Number	Element	Mulliken
1	C	-0.076
2	C	0.303
3	N	-0.467
4	H	0.240

	x	y	z	Total
	0.000	0.000	-3.209	3.209
CHELPG
AIM
ESP

<r²>	36.306
(<r²>)^1/2	6.025

Number	Element	Mulliken
1	C	-0.148
2	C	0.336
3	N	-0.390
4	H	0.202

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)