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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	-131.285535
Energy at 298.15K	-131.284957
HF Energy	-131.168209
Nuclear repulsion energy	47.201482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3399	3227	24.72
2	A'	1903	1807	19.14
3	A'	1189	1128	13.54
4	A'	606	575	36.68
5	A'	409	388	7.11
6	A"	458	435	3.29

Atom	x (Å)	y (Å)
C1	0.005	-1.236
C2	0.000	0.092
N3	-0.093	1.282
H4	0.623	-2.112

	C1	C2	N3	H4
C1		1.3281	2.5198	1.0727
C2	1.3281		1.1934	2.2911
N3	2.5198	1.1934		3.4692
H4	1.0727	2.2911	3.4692

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP/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	-131.283781
Energy at 298.15K
HF Energy	-131.167241
Nuclear repulsion energy	47.331121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3486	3309	69.30
2	Σ	1725	1637	30.48
3	Σ	1277	1212	10.05
4	Π	459	435	0.81
4	Π	459	435	0.81
5	Π	404i	384i	54.62
5	Π	404i	384i	54.62

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	1.292
H4	0.000	0.000	-2.278

	C1	C2	N3	H4
C1		1.2960	2.5042	1.0657
C2	1.2960		1.2082	2.3617
N3	2.5042	1.2082		3.5699
H4	1.0657	2.3617	3.5699

	hartrees
Energy at 0K	-131.263668
Energy at 298.15K	-131.263096
HF Energy	-131.130757
Nuclear repulsion energy	46.733120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	2952	15.70
2	A'	2097	1991	21.42
3	A'	1089	1033	44.96
4	A'	959	910	38.27
5	A'	427	406	20.27
6	A"	325	308	10.13

Atom	x (Å)	y (Å)
C1	0.150	-1.282
C2	0.000	0.092
N3	-0.301	1.243
H4	1.212	-1.564

	C1	C2	N3	H4
C1		1.3822	2.5647	1.0988
C2	1.3822		1.1894	2.0522
N3	2.5647	1.1894		3.1888
H4	1.0988	2.0522	3.1888

Number	Element	Mulliken
1	C	-0.107
2	C	0.278
3	N	-0.436
4	H	0.264

	x	y	z	Total
	0.000	0.000	-3.382	3.382
CHELPG
AIM
ESP

<r²>	35.985
(<r²>)^1/2	5.999

Number	Element	Mulliken
1	C	-0.111
2	C	0.279
3	N	-0.367
4	H	0.198

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP/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)