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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	-131.322081
Energy at 298.15K	-131.321501
HF Energy	-131.198768
Nuclear repulsion energy	47.396118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3368	22.97
2	A'	1890	1890	20.44
3	A'	1174	1174	14.18
4	A'	583	583	34.19
5	A'	409	409	10.09
6	A"	465	465	2.33

Atom	x (Å)	y (Å)
C1	-0.016	-1.231
C2	0.000	0.094
N3	-0.068	1.278
H4	0.575	-2.124

	C1	C2	N3	H4
C1		1.3245	2.5092	1.0712
C2	1.3245		1.1863	2.2909
N3	2.5092	1.1863		3.4621
H4	1.0712	2.2909	3.4621

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP/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	-131.320699
Energy at 298.15K
HF Energy	-131.197991
Nuclear repulsion energy	47.528705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3458	3458	62.24
2	Σ	1716	1716	30.21
3	Σ	1258	1258	10.81
4	Π	466	466	0.47
4	Π	466	466	0.47
5	Π	356i	356i	55.05
5	Π	356i	356i	55.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.208
C2	0.000	0.000	0.086
N3	0.000	0.000	1.286
H4	0.000	0.000	-2.272

	C1	C2	N3	H4
C1		1.2934	2.4938	1.0639
C2	1.2934		1.2004	2.3573
N3	2.4938	1.2004		3.5577
H4	1.0639	2.3573	3.5577

	hartrees
Energy at 0K	-131.301786
Energy at 298.15K	-131.301244
HF Energy	-131.163325
Nuclear repulsion energy	46.912737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3097	12.18
2	A'	2084	2084	25.39
3	A'	1077	1077	49.82
4	A'	967	967	31.49
5	A'	447	447	21.96
6	A"	330	330	10.18

Atom	x (Å)	y (Å)
C1	0.096	-1.284
C2	0.000	0.093
N3	-0.246	1.249
H4	1.147	-1.601

	C1	C2	N3	H4
C1		1.3804	2.5560	1.0978
C2	1.3804		1.1819	2.0457
N3	2.5560	1.1819		3.1722
H4	1.0978	2.0457	3.1722

Number	Element	Mulliken
1	C	-0.081
2	C	0.009
3	N	-0.224
4	H	0.295

	x	y	z	Total
	0.000	0.000	-3.351	3.351
CHELPG
AIM
ESP

<r²>	35.978
(<r²>)^1/2	5.998

Number	Element	Mulliken
1	C	-0.131
2	C	0.079
3	N	-0.195
4	H	0.246

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP/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)