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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	-131.385369
Energy at 298.15K	-131.384705
HF Energy	-131.385369
Nuclear repulsion energy	47.290508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3421	3255	36.12
2	A'	1829	1741	36.43
3	A'	1242	1182	8.25
4	A'	495	471	29.37
5	A'	395	376	16.57
6	A"	449	428	1.90

Atom	x (Å)	y (Å)
C1	0.075	-1.223
C2	0.000	0.087
N3	-0.157	1.277
H4	0.649	-2.126

	C1	C2	N3	H4
C1		1.3120	2.5106	1.0704
C2	1.3120		1.2003	2.3065
N3	2.5106	1.2003		3.4974
H4	1.0704	2.3065	3.4974

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: mPW1PW91/6-31G**

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	-131.384636
Energy at 298.15K
HF Energy	-131.384636
Nuclear repulsion energy	47.350972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3482	3313	70.22
2	Σ	1757	1672	40.63
3	Σ	1287	1225	5.68
4	Π	452	430	0.86
4	Π	452	430	0.86
5	Π	303i	288i	50.75
5	Π	303i	288i	50.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.211
C2	0.000	0.000	0.082
N3	0.000	0.000	1.292
H4	0.000	0.000	-2.276

	C1	C2	N3	H4
C1		1.2929	2.5027	1.0655
C2	1.2929		1.2098	2.3584
N3	2.5027	1.2098		3.5682
H4	1.0655	2.3584	3.5682

	hartrees
Energy at 0K	-131.352029
Energy at 298.15K	-131.351471
HF Energy	-131.352029
Nuclear repulsion energy	46.999560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	2955	10.56
2	A'	2135	2032	18.98
3	A'	1105	1051	35.13
4	A'	934	888	51.54
5	A'	445	424	24.01
6	A"	321	306	10.33

Atom	x (Å)	y (Å)
C1	0.096	-1.280
C2	0.000	0.092
N3	-0.246	1.247
H4	1.148	-1.601

	C1	C2	N3	H4
C1		1.3745	2.5496	1.0996
C2	1.3745		1.1813	2.0453
N3	2.5496	1.1813		3.1711
H4	1.0996	2.0453	3.1711

Number	Element	Mulliken
1	C	-0.038
2	C	0.281
3	N	-0.481
4	H	0.237

	x	y	z	Total
	0.000	0.000	-3.294	3.294
CHELPG
AIM
ESP

<r²>	35.868
(<r²>)^1/2	5.989

Number	Element	Mulliken
1	C	-0.082
2	C	0.319
3	N	-0.416
4	H	0.179

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: mPW1PW91/6-31G**

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)