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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	-131.061268
Energy at 298.15K	-131.060679
HF Energy	-130.691093
Nuclear repulsion energy	46.585934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3342	3206	20.38
2	A'	1844	1769	40.27
3	A'	1146	1099	10.06
4	A'	666	639	26.68
5	A'	388	372	2.61
6	A"	423	405	0.99

Atom	x (Å)	y (Å)
C1	0.050	-1.256
C2	0.000	0.096
N3	-0.150	1.292
H4	0.756	-2.083

	C1	C2	N3	H4
C1		1.3524	2.5549	1.0877
C2	1.3524		1.2050	2.3062
N3	2.5549	1.2050		3.4940
H4	1.0877	2.3062	3.4940

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: QCISD/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	-131.058448
Energy at 298.15K
HF Energy	-130.688883
Nuclear repulsion energy	46.733580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3434	3294	70.52
2	Σ	1677	1609	44.78
3	Σ	1229	1179	5.36
4	Π	425	408	0.01
4	Π	425	408	0.01
5	Π	447i	429i	44.57
5	Π	447i	429i	44.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.229
C2	0.000	0.000	0.087
N3	0.000	0.000	1.308
H4	0.000	0.000	-2.308

	C1	C2	N3	H4
C1		1.3161	2.5370	1.0788
C2	1.3161		1.2209	2.3949
N3	2.5370	1.2209		3.6157
H4	1.0788	2.3949	3.6157

	hartrees
Energy at 0K	-131.036412
Energy at 298.15K	-131.035812
HF Energy	-130.628358
Nuclear repulsion energy	46.230947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	2931	21.55
2	A'	2107	2022	46.91
3	A'	1062	1019	59.55
4	A'	983	943	7.61
5	A'	417	400	16.08
6	A"	299	287	8.37

Atom	x (Å)	y (Å)
C1	0.006	-1.319
C2	0.000	0.101
N3	-0.159	1.278
H4	1.075	-1.641

	C1	C2	N3	H4
C1		1.4201	2.6024	1.1166
C2	1.4201		1.1877	2.0477
N3	2.6024	1.1877		3.1698
H4	1.1166	2.0477	3.1698

Number	Element	Mulliken
1	C	-0.015
2	C	0.011
3	N	-0.097
4	H	0.101

	x	y	z	Total
	0.000	0.000	-3.098	3.098
CHELPG
AIM
ESP

<r²>	36.888
(<r²>)^1/2	6.074

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: QCISD/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)