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	hartrees
Energy at 0K	-209.433852
Energy at 298.15K	-209.438411
HF Energy	-209.433852
Nuclear repulsion energy	151.228493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3162	1.16
2	A₁	3230	3104	1.90
3	A₁	1598	1536	0.66
4	A₁	1480	1423	27.36
5	A₁	1221	1173	1.64
6	A₁	1101	1058	35.03
7	A₁	1049	1008	2.68
8	A₁	872	838	11.99
9	A₂	919	884	0.00
10	A₂	834	802	0.00
11	A₂	489	470	0.00
12	B₁	849	816	0.64
13	B₁	716	688	51.05
14	B₁	539	518	19.57
15	B₂	3268	3141	4.19
16	B₂	3226	3101	18.78
17	B₂	1365	1312	51.18
18	B₂	1283	1233	0.00
19	B₂	1105	1062	5.43
20	B₂	945	909	0.20
21	B₂	685	658	3.73

Atom	y (Å)	z (Å)
N1	0.000	1.247
C2	1.056	0.423
C3	-1.056	0.423
C4	0.680	-0.982
C5	-0.680	-0.982
H6	2.072	0.819
H7	-2.072	0.819
H8	1.357	-1.830
H9	-1.357	-1.830

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3396	1.3396	2.3299	2.3299	2.1156	2.1156	3.3632	3.3632
C2	1.3396		2.1120	1.4538	2.2326	1.0903	3.1528	2.2732	3.3012
C3	1.3396	2.1120		2.2326	1.4538	3.1528	1.0903	3.3012	2.2732
C4	2.3299	1.4538	2.2326		1.3594	2.2757	3.2881	1.0858	2.2062
C5	2.3299	2.2326	1.4538	1.3594		3.2881	2.2757	2.2062	1.0858
H6	2.1156	1.0903	3.1528	2.2757	3.2881		4.1436	2.7441	4.3327
H7	2.1156	3.1528	1.0903	3.2881	2.2757	4.1436		4.3327	2.7441
H8	3.3632	2.2732	3.3012	1.0858	2.2062	2.7441	4.3327		2.7132
H9	3.3632	3.3012	2.2732	2.2062	1.0858	4.3327	2.7441	2.7132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.973	N1	C2	H6	120.729
N1	C3	C5	112.973	N1	C3	H7	120.729
C2	N1	C3	104.053	C2	C4	C5	105.001
C2	C4	H8	126.432	C3	C5	C4	105.001
C3	C5	H9	126.432	C4	C2	H6	126.298
C4	C5	H9	128.567	C5	C3	H7	126.298
C5	C4	H8	128.567

All results from a given calculation for C₄H₄N (pyrrolide radical)

using model chemistry: B1B95/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	-0.228
2	C	0.125
3	C	0.125
4	C	-0.028
5	C	-0.028
6	H	0.018
7	H	0.018
8	H	-0.001
9	H	-0.001

<r²>	81.530
(<r²>)^1/2	9.029

All results from a given calculation for C4H4N (pyrrolide radical)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄N (pyrrolide radical)