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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	-21.617155
Energy at 298.15K	-21.616311
HF Energy	-21.617155
Nuclear repulsion energy	22.492072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3361	3255	26.89
2	A'	1668	1615	32.57
3	A'	1201	1163	3.59
4	A'	422	408	4.67
5	A'	319	309	54.69
6	A"	416	402	0.14

Atom	x (Å)	y (Å)
C1	0.178	-1.248
C2	0.000	0.088
N3	-0.264	1.300
H4	0.782	-2.145

	C1	C2	N3	H4
C1		1.3478	2.5863	1.0811
C2	1.3478		1.2407	2.3657
N3	2.5863	1.2407		3.6004
H4	1.0811	2.3657	3.6004

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3LYP/CEP-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	-21.616900
Energy at 298.15K
HF Energy	-21.616900
Nuclear repulsion energy	22.506274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3416	3308	60.10
2	Σ	1625	1574	34.91
3	Σ	1224	1185	1.07
4	Π	413	400	0.80
4	Π	413	400	0.80
5	Π	173i	168i	78.66
5	Π	173i	168i	78.66

	C1	C2	N3	H4
C1		1.3300	2.5801	1.0752
C2	1.3300		1.2502	2.4052
N3	2.5801	1.2502		3.6554
H4	1.0752	2.4052	3.6554

	hartrees
Energy at 0K	-21.587393
Energy at 298.15K	-21.586814
HF Energy	-21.587393
Nuclear repulsion energy	22.371150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3007	2912	38.13
2	A'	1995	1932	23.47
3	A'	1052	1019	72.20
4	A'	916	887	32.96
5	A'	417	404	26.44
6	A"	337	327	1.27

Atom	x (Å)	y (Å)
C1	0.299	-1.294
C2	0.000	0.104
N3	-0.457	1.228
H4	1.409	-1.452

	C1	C2	N3	H4
C1		1.4295	2.6328	1.1213
C2	1.4295		1.2134	2.0989
N3	2.6328	1.2134		3.2656
H4	1.1213	2.0989	3.2656

Number	Element	Mulliken
1	C	-0.248
2	C	-0.509
3	N	0.357
4	H	0.400

	x	y	z	Total
	0.000	0.000	-3.448	3.448
CHELPG
AIM
ESP

<r²>	31.116
(<r²>)^1/2	5.578

Number	Element	Mulliken
1	C	-0.159
2	C	-0.377
3	N	0.388
4	H	0.147

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3LYP/CEP-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)