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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	-131.427394
Energy at 298.15K	-131.426684
HF Energy	-131.427394
Nuclear repulsion energy	47.579423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3407	3251	43.29
2	A'	1808	1725	35.79
3	A'	1241	1183	8.23
4	A'	469	447	16.96
5	A'	368	351	30.30
6	A"	442	421	0.83

Atom	x (Å)	y (Å)
C1	0.075	-1.213
C2	0.000	0.088
N3	-0.151	1.271
H4	0.603	-2.141

	C1	C2	N3	H4
C1		1.3030	2.4939	1.0680
C2	1.3030		1.1924	2.3092
N3	2.4939	1.1924		3.4942
H4	1.0680	2.3092	3.4942

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: mPW1PW91/TZVP

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	-131.426914
Energy at 298.15K
HF Energy	-131.426914
Nuclear repulsion energy	47.631365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3460	3300	72.95
2	Σ	1744	1664	38.63
3	Σ	1279	1220	5.70
4	Π	436	416	0.07
4	Π	436	416	0.07
5	Π	284i	271i	55.34
5	Π	284i	271i	55.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.203
C2	0.000	0.000	0.083
N3	0.000	0.000	1.284
H4	0.000	0.000	-2.267

	C1	C2	N3	H4
C1		1.2869	2.4873	1.0638
C2	1.2869		1.2005	2.3507
N3	2.4873	1.2005		3.5512
H4	1.0638	2.3507	3.5512

	hartrees
Energy at 0K	-131.394359
Energy at 298.15K	-131.393809
HF Energy	-131.394359
Nuclear repulsion energy	47.277666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	2952	4.64
2	A'	2128	2030	19.65
3	A'	1098	1048	35.23
4	A'	927	884	49.95
5	A'	450	429	25.78
6	A"	321	307	9.69

Atom	x (Å)	y (Å)
C1	0.095	-1.272
C2	0.000	0.093
N3	-0.244	1.239
H4	1.143	-1.596

	C1	C2	N3	H4
C1		1.3683	2.5342	1.0975
C2	1.3683		1.1722	2.0392
N3	2.5342	1.1722		3.1564
H4	1.0975	2.0392	3.1564

Number	Element	Mulliken
1	C	-0.221
2	C	0.061
3	N	-0.055
4	H	0.215

	x	y	z	Total
	0.000	0.000	-3.324	3.324
CHELPG
AIM
ESP

<r²>	35.864
(<r²>)^1/2	5.989

Number	Element	Mulliken
1	C	-0.157
2	C	0.074
3	N	-0.056
4	H	0.138

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: mPW1PW91/TZVP

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)