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	hartrees
Energy at 0K	-208.782318
Energy at 298.15K	-208.788589
HF Energy	-208.782318
Nuclear repulsion energy	160.417131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3649	3515	71.64
2	A₁	3326	3204	0.01
3	A₁	3299	3178	2.03
4	A₁	1500	1445	3.75
5	A₁	1425	1372	7.27
6	A₁	1179	1136	1.49
7	A₁	1119	1078	6.82
8	A₁	1047	1009	30.70
9	A₁	936	901	0.49
10	A₂	928	894	0.00
11	A₂	738	711	0.00
12	A₂	648	625	0.00
13	B₁	887	854	2.45
14	B₁	760	733	142.02
15	B₁	657	632	0.72
16	B₁	619	596	148.48
17	B₂	3315	3194	1.97
18	B₂	3288	3167	2.03
19	B₂	1588	1530	11.83
20	B₂	1456	1402	8.63
21	B₂	1337	1288	0.14
22	B₂	1188	1145	2.26
23	B₂	1081	1042	29.56
24	B₂	918	885	0.78

Atom	y (Å)	z (Å)
N1	0.000	1.130
H2	0.000	2.134
C3	1.128	0.329
C4	-1.128	0.329
C5	0.726	-0.992
C6	-0.726	-0.992
H7	2.103	0.755
H8	-2.103	0.755
H9	1.417	-1.804
H10	-1.417	-1.804

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0039	1.3838	1.3838	2.2429	2.2429	2.1367	2.1367	3.2588	3.2588
H2	1.0039		2.1286	2.1286	3.2092	3.2092	2.5153	2.5153	4.1856	4.1856
C3	1.3838	2.1286		2.2566	1.3809	2.2768	1.0641	3.2598	2.1528	3.3213
C4	1.3838	2.1286	2.2566		2.2768	1.3809	3.2598	1.0641	3.3213	2.1528
C5	2.2429	3.2092	1.3809	2.2768		1.4522	2.2246	3.3254	1.0666	2.2921
C6	2.2429	3.2092	2.2768	1.3809	1.4522		3.3254	2.2246	2.2921	1.0666
H7	2.1367	2.5153	1.0641	3.2598	2.2246	3.3254		4.2070	2.6496	4.3526
H8	2.1367	2.5153	3.2598	1.0641	3.3254	2.2246	4.2070		4.3526	2.6496
H9	3.2588	4.1856	2.1528	3.3213	1.0666	2.2921	2.6496	4.3526		2.8345
H10	3.2588	4.1856	3.3213	2.1528	2.2921	1.0666	4.3526	2.6496	2.8345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	108.440	N1	C3	H7	121.034
N1	C4	C6	108.440	N1	C4	H8	121.034
H2	N1	C3	125.375	H2	N1	C4	125.375
C3	N1	C4	109.249	C3	C5	C6	106.936
C3	C5	H9	122.673	C4	C6	C5	106.936
C4	C6	H10	122.673	C5	C3	H7	130.527
C5	C6	H10	130.391	C6	C4	H8	130.527
C6	C5	H9	130.391

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: HSEh1PBE/3-21G

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	-0.729
2	H	0.342
3	C	0.048
4	C	0.048
5	C	-0.286
6	C	-0.286
7	H	0.229
8	H	0.229
9	H	0.203
10	H	0.203

<r²>	85.681
(<r²>)^1/2	9.256

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)