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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	-131.400654
Energy at 298.15K	-131.399972
HF Energy	-131.400654
Nuclear repulsion energy	47.220976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3257	35.15
2	A'	1813	1737	42.28
3	A'	1232	1181	8.06
4	A'	485	465	26.83
5	A'	390	374	13.46
6	A"	431	413	0.58

Atom	x (Å)	y (Å)
C1	0.080	-1.224
C2	0.000	0.089
N3	-0.162	1.278
H4	0.654	-2.134

	C1	C2	N3	H4
C1		1.3149	2.5137	1.0759
C2	1.3149		1.2005	2.3166
N3	2.5137	1.2005		3.5081
H4	1.0759	2.3166	3.5081

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: mPW1PW91/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	-131.399838
Energy at 298.15K
HF Energy	-131.399838
Nuclear repulsion energy	47.286686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3459	3315	66.33
2	Σ	1742	1669	45.13
3	Σ	1275	1222	4.70
4	Π	433	415	0.04
4	Π	433	415	0.04
5	Π	349i	334i	45.40
5	Π	349i	334i	45.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.212
C2	0.000	0.000	0.084
N3	0.000	0.000	1.293
H4	0.000	0.000	-2.283

	C1	C2	N3	H4
C1		1.2958	2.5056	1.0706
C2	1.2958		1.2098	2.3664
N3	2.5056	1.2098		3.5762
H4	1.0706	2.3664	3.5762

	hartrees
Energy at 0K	-131.370223
Energy at 298.15K	-131.369653
HF Energy	-131.370223
Nuclear repulsion energy	46.910555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	2962	4.27
2	A'	2120	2031	24.59
3	A'	1093	1048	39.78
4	A'	953	914	42.43
5	A'	450	431	23.60
6	A"	298	285	10.22

Atom	x (Å)	y (Å)
C1	0.068	-1.285
C2	0.000	0.093
N3	-0.218	1.254
H4	1.121	-1.623

	C1	C2	N3	H4
C1		1.3797	2.5549	1.1062
C2	1.3797		1.1811	2.0493
N3	2.5549	1.1811		3.1728
H4	1.1062	2.0493	3.1728

Number	Element	Mulliken
1	C	0.651
2	C	0.089
3	N	-0.385
4	H	-0.354

	x	y	z	Total
	0.000	0.000	-3.336	3.336
CHELPG
AIM
ESP

<r²>	36.283
(<r²>)^1/2	6.024

Number	Element	Mulliken
1	C	0.074
2	C	0.254
3	N	-0.267
4	H	-0.061

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: mPW1PW91/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)