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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	-130.655516
Energy at 298.15K	-130.655128
HF Energy	-130.655516
Nuclear repulsion energy	47.294357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3467	3087	4.89
2	A'	2556	2276	3.86
3	A'	1098	978	4.36
4	A'	1055	939	13.40
5	A'	435	387	4.79
6	A"	490	436	7.36

Atom	x (Å)	y (Å)
C1	-0.294	-1.244
C2	0.000	0.131
N3	0.200	1.252
H4	0.366	-2.084

	C1	C2	N3	H4
C1		1.4058	2.5445	1.0681
C2	1.4058		1.1391	2.2449
N3	2.5445	1.1391		3.3404
H4	1.0681	2.2449	3.3404

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: ROHF/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	-130.638269
Energy at 298.15K
HF Energy	-130.638269
Nuclear repulsion energy	47.683080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3636	3238	112.62
2	Σ	2468	2198	18.28
3	Σ	1181	1052	0.82
4	Π	492	438	1.53
4	Π	492	438	1.53
5	Π	987i	879i	79.14
5	Π	987i	879i	79.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.231
C2	0.000	0.000	0.128
N3	0.000	0.000	1.272
H4	0.000	0.000	-2.286

	C1	C2	N3	H4
C1		1.3596	2.5036	1.0549
C2	1.3596		1.1440	2.4145
N3	2.5036	1.1440		3.5585
H4	1.0549	2.4145	3.5585

	hartrees
Energy at 0K	-130.618232
Energy at 298.15K	-130.617753
HF Energy	-130.618232
Nuclear repulsion energy	47.282166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	2913	15.26
2	A'	2370	2110	32.84
3	A'	1145	1020	80.55
4	A'	1023	911	14.08
5	A'	470	418	28.10
6	A"	357	318	16.39

Atom	x (Å)	y (Å)
C1	-0.233	-1.276
C2	0.000	0.111
N3	0.097	1.255
H4	0.720	-1.797

	C1	C2	N3	H4
C1		1.4067	2.5523	1.0864
C2	1.4067		1.1478	2.0400
N3	2.5523	1.1478		3.1154
H4	1.0864	2.0400	3.1154

Number	Element	Mulliken
1	C	-0.156
2	C	0.277
3	N	-0.460
4	H	0.339

	x	y	z	Total
	0.000	0.000	-4.008	4.008
CHELPG
AIM
ESP

<r²>	36.193
(<r²>)^1/2	6.016

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: ROHF/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)