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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	-131.260308
Energy at 298.15K	-131.259606
HF Energy	-131.260308
Nuclear repulsion energy	46.895962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3341	3293	32.02
2	A'	1822	1796	23.60
3	A'	1223	1206	3.97
4	A'	476	470	33.36
5	A'	387	382	21.25
6	A"	439	433	1.98

Atom	x (Å)	y (Å)
C1	0.063	-1.231
C2	0.000	0.084
N3	-0.142	1.291
H4	0.617	-2.157

	C1	C2	N3	H4
C1		1.3156	2.5303	1.0795
C2	1.3156		1.2162	2.3239
N3	2.5303	1.2162		3.5309
H4	1.0795	2.3239	3.5309

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBE/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	46.945732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3402	3353	62.29
2	Σ	1784	1758	24.04
3	Σ	1254	1236	3.08
4	Π	441	435	0.88
4	Π	441	435	0.88
5	Π	311i	307i	50.14
5	Π	311i	307i	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	-131.232368
HF Energy	-131.232976
Nuclear repulsion energy	46.555908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3006	2963	15.09
2	A'	2029	2000	13.89
3	A'	1100	1084	19.59
4	A'	894	881	66.89
5	A'	435	428	19.56
6	A"	301	297	7.33

Atom	x (Å)	y (Å)
C1	0.333	-1.242
C2	0.000	0.090
N3	-0.490	1.188
H4	1.432	-1.404

	C1	C2	N3	H4
C1		1.3740	2.5663	1.1099
C2	1.3740		1.2022	2.0694
N3	2.5663	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>	36.307
(<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: PBEPBE/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)