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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	-131.270509
Energy at 298.15K	-131.269740
HF Energy	-131.270509
Nuclear repulsion energy	46.812136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3308	43.98
2	A'	1810	1800	24.26
3	A'	1223	1216	3.87
4	A'	444	442	10.90
5	A'	343	341	39.12
6	A"	433	431	0.85

Atom	x (Å)	y (Å)
C1	0.073	-1.230
C2	0.000	0.085
N3	-0.148	1.294
H4	0.594	-2.182

	C1	C2	N3	H4
C1		1.3168	2.5333	1.0854
C2	1.3168		1.2179	2.3435
N3	2.5333	1.2179		3.5541
H4	1.0854	2.3435	3.5541

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBEultrafine/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	-131.270153
Energy at 298.15K
HF Energy	-131.270153
Nuclear repulsion energy	46.857312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3387	3368	72.02
2	Σ	1778	1768	24.55
3	Σ	1249	1241	3.04
4	Π	433	431	0.23
4	Π	433	431	0.23
5	Π	234i	233i	41.26
5	Π	234i	233i	41.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.222
C2	0.000	0.000	0.082
N3	0.000	0.000	1.306
H4	0.000	0.000	-2.302

	C1	C2	N3	H4
C1		1.3042	2.5280	1.0801
C2	1.3042		1.2238	2.3843
N3	2.5280	1.2238		3.6081
H4	1.0801	2.3843	3.6081

	hartrees
Energy at 0K	-131.244712
Energy at 298.15K	-131.244119
HF Energy	-131.244712
Nuclear repulsion energy	46.464044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2986	2968	10.30
2	A'	2026	2014	15.79
3	A'	1091	1084	18.29
4	A'	900	895	56.32
5	A'	442	440	20.18
6	A"	298	296	7.23

Atom	x (Å)	y (Å)
C1	0.277	-1.261
C2	0.000	0.090
N3	-0.435	1.211
H4	1.381	-1.447

	C1	C2	N3	H4
C1		1.3791	2.5724	1.1191
C2	1.3791		1.2023	2.0659
N3	2.5724	1.2023		3.2186
H4	1.1191	2.0659	3.2186

Number	Element	Mulliken
1	C	0.040
2	C	0.025
3	N	-0.116
4	H	0.051

	x	y	z	Total
	0.000	0.000	-3.021	3.021
CHELPG
AIM
ESP

<r²>	36.497
(<r²>)^1/2	6.041

Number	Element	Mulliken
1	C	-0.026
2	C	0.004
3	N	-0.088
4	H	0.111

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBEultrafine/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)