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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	-130.710179
Energy at 298.15K	-130.709574
HF Energy	-130.710179
Nuclear repulsion energy	47.374760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3471	3153	19.82
2	A'	1660	1508	128.71
3	A'	1202	1092	4.24
4	A'	621	564	21.03
5	A'	393	357	0.68
6	A"	421	383	0.19

Atom	x (Å)	y (Å)
C1	0.200	-1.214
C2	0.000	0.092
N3	-0.306	1.244
H4	0.943	-1.976

	C1	C2	N3	H4
C1		1.3208	2.5094	1.0641
C2	1.3208		1.1923	2.2724
N3	2.5094	1.1923		3.4537
H4	1.0641	2.2724	3.4537

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HF/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	-130.708221
Energy at 298.15K
HF Energy	-130.708221
Nuclear repulsion energy	47.469583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3547	3222	60.72
2	Σ	1576	1432	116.88
3	Σ	1252	1137	0.00
4	Π	422	383	0.05
4	Π	422	383	0.05
5	Π	400i	363i	43.58
5	Π	400i	363i	43.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.207
C2	0.000	0.000	0.079
N3	0.000	0.000	1.290
H4	0.000	0.000	-2.264

	C1	C2	N3	H4
C1		1.2860	2.4969	1.0575
C2	1.2860		1.2109	2.3435
N3	2.4969	1.2109		3.5544
H4	1.0575	2.3435	3.5544

	hartrees
Energy at 0K	-130.650222
Energy at 298.15K	-130.649773
HF Energy	-130.650222
Nuclear repulsion energy	47.435496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	2935	7.95
2	A'	2353	2137	35.99
3	A'	1136	1032	68.71
4	A'	1020	927	19.61
5	A'	486	441	27.63
6	A"	364	331	15.41

Atom	x (Å)	y (Å)
C1	-0.251	-1.270
C2	0.000	0.112
N3	0.115	1.248
H4	0.703	-1.795

	C1	C2	N3	H4
C1		1.4045	2.5444	1.0889
C2	1.4045		1.1419	2.0327
N3	2.5444	1.1419		3.0998
H4	1.0889	2.0327	3.0998

Number	Element	Mulliken
1	C	0.066
2	C	0.045
3	N	-0.282
4	H	0.171

	x	y	z	Total
	0.000	0.000	-3.169	3.169
CHELPG
AIM
ESP

<r²>	36.046
(<r²>)^1/2	6.004

Number	Element	Mulliken
1	C	0.050
2	C	0.090
3	N	-0.289
4	H	0.149

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HF/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)