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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	-130.696432
Energy at 298.15K	-130.695808
HF Energy	-130.696432
Nuclear repulsion energy	47.100362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3165	18.70
2	A'	1663	1514	149.90
3	A'	1203	1096	2.96
4	A'	646	588	19.05
5	A'	376	342	0.25
6	A"	401	366	0.02

Atom	x (Å)	y (Å)
C1	0.249	-1.212
C2	0.000	0.092
N3	-0.361	1.237
H4	1.033	-1.941

	C1	C2	N3	H4
C1		1.3278	2.5235	1.0706
C2	1.3278		1.2001	2.2806
N3	2.5235	1.2001		3.4700
H4	1.0706	2.2806	3.4700

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HF/aug-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	-130.693916
Energy at 298.15K
HF Energy	-130.693916
Nuclear repulsion energy	47.200309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3546	3229	59.88
2	Σ	1591	1448	133.94
3	Σ	1251	1139	0.21
4	Π	400	365	0.21
4	Π	400	365	0.21
5	Π	470i	428i	44.42
5	Π	470i	428i	44.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.214
C2	0.000	0.000	0.080
N3	0.000	0.000	1.297
H4	0.000	0.000	-2.278

	C1	C2	N3	H4
C1		1.2934	2.5110	1.0640
C2	1.2934		1.2176	2.3574
N3	2.5110	1.2176		3.5750
H4	1.0640	2.3574	3.5750

	hartrees
Energy at 0K	-130.638163
Energy at 298.15K	-130.637686
HF Energy	-130.638163
Nuclear repulsion energy	47.178611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	2942	4.93
2	A'	2343	2133	39.70
3	A'	1134	1033	67.16
4	A'	1025	934	24.71
5	A'	478	435	26.65
6	A"	341	310	15.57

Atom	x (Å)	y (Å)
C1	-0.245	-1.277
C2	0.000	0.112
N3	0.108	1.256
H4	0.718	-1.799

	C1	C2	N3	H4
C1		1.4105	2.5576	1.0957
C2	1.4105		1.1491	2.0414
N3	2.5576	1.1491		3.1154
H4	1.0957	2.0414	3.1154

Number	Element	Mulliken
1	C	0.724
2	C	-0.068
3	N	-0.390
4	H	-0.266

	x	y	z	Total
	0.000	0.000	-3.213	3.213
CHELPG
AIM
ESP

<r²>	36.442
(<r²>)^1/2	6.037

Number	Element	Mulliken
1	C	0.200
2	C	0.030
3	N	-0.254
4	H	0.025

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HF/aug-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)