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	hartrees
Energy at 0K	-209.917892
Energy at 298.15K
HF Energy	-209.917892
Nuclear repulsion energy	159.746556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3581	3561	52.85
2	A₁	3210	3191	0.10
3	A₁	3188	3170	3.49
4	A₁	1465	1456	7.61
5	A₁	1400	1392	1.65
6	A₁	1159	1152	2.91
7	A₁	1062	1056	5.95
8	A₁	1004	998	24.87
9	A₁	864	859	0.00
10	A₂	840	835	0.00
11	A₂	646	643	0.00
12	A₂	611	607	0.00
13	B₁	786	781	3.42
14	B₁	698	694	116.66
15	B₁	626	623	1.34
16	B₁	459	456	55.40
17	B₂	3203	3185	3.42
18	B₂	3177	3158	2.27
19	B₂	1531	1522	1.77
20	B₂	1435	1427	3.46
21	B₂	1248	1241	2.61
22	B₂	1124	1118	3.08
23	B₂	1029	1023	25.44
24	B₂	841	836	0.70

Atom	y (Å)	z (Å)
N1	0.000	1.126
H2	0.000	2.143
C3	1.131	0.336
C4	-1.131	0.336
C5	0.715	-0.991
C6	-0.715	-0.991
H7	2.130	0.780
H8	-2.130	0.780
H9	1.373	-1.866
H10	-1.373	-1.866

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0174	1.3791	1.3791	2.2340	2.2340	2.1583	2.1583	3.2913	3.2913
H2	1.0174		2.1317	2.1317	3.2144	3.2144	2.5293	2.5293	4.2373	4.2373
C3	1.3791	2.1317		2.2612	1.3906	2.2728	1.0938	3.2910	2.2150	3.3337
C4	1.3791	2.1317	2.2612		2.2728	1.3906	3.2910	1.0938	3.3337	2.2150
C5	2.2340	3.2144	1.3906	2.2728		1.4292	2.2670	3.3509	1.0947	2.2631
C6	2.2340	3.2144	2.2728	1.3906	1.4292		3.3509	2.2670	2.2631	1.0947
H7	2.1583	2.5293	1.0938	3.2910	2.2670	3.3509		4.2607	2.7518	4.3896
H8	2.1583	2.5293	3.2910	1.0938	3.3509	2.2670	4.2607		4.3896	2.7518
H9	3.2913	4.2373	2.2150	3.3337	1.0947	2.2631	2.7518	4.3896		2.7451
H10	3.2913	4.2373	3.3337	2.2150	2.2631	1.0947	4.3896	2.7518	2.7451

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.526	N1	C3	H7	121.134
N1	C4	C6	107.526	N1	C4	H8	121.134
H2	N1	C3	124.934	H2	N1	C4	124.934
C3	N1	C4	110.131	C3	C5	C6	107.408
C3	C5	H9	125.645	C4	C6	C5	107.408
C4	C6	H10	125.645	C5	C3	H7	131.339
C5	C6	H10	126.946	C6	C4	H8	131.339
C6	C5	H9	126.946

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBEPBEultrafine/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	-0.037
2	H	0.085
3	C	0.039
4	C	0.039
5	C	-0.027
6	C	-0.027
7	H	-0.004
8	H	-0.004
9	H	-0.032
10	H	-0.032

<r²>	86.517
(<r²>)^1/2	9.301

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)