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	hartrees
Energy at 0K	-210.149204
Energy at 298.15K	-210.155339
HF Energy	-210.149204
Nuclear repulsion energy	160.990301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3712	3557	68.73
2	A₁	3302	3164	0.03
3	A₁	3280	3143	2.43
4	A₁	1517	1454	11.63
5	A₁	1444	1384	2.05
6	A₁	1193	1143	3.18
7	A₁	1098	1052	8.04
8	A₁	1040	997	29.57
9	A₁	898	860	0.19
10	A₂	874	837	0.00
11	A₂	702	673	0.00
12	A₂	630	603	0.00
13	B₁	838	803	0.03
14	B₁	737	706	169.64
15	B₁	646	619	0.00
16	B₁	522	500	68.70
17	B₂	3296	3158	2.01
18	B₂	3268	3132	2.47
19	B₂	1589	1523	1.24
20	B₂	1483	1421	5.16
21	B₂	1306	1251	2.09
22	B₂	1163	1114	4.00
23	B₂	1070	1025	26.22
24	B₂	874	837	1.52

Atom	y (Å)	z (Å)
N1	0.000	1.118
H2	0.000	2.124
C3	1.122	0.333
C4	-1.122	0.333
C5	0.711	-0.982
C6	-0.711	-0.982
H7	2.114	0.769
H8	-2.114	0.769
H9	1.364	-1.849
H10	-1.364	-1.849

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0057	1.3690	1.3690	2.2177	2.2177	2.1424	2.1424	3.2654	3.2654
H2	1.0057		2.1129	2.1129	3.1867	3.1867	2.5108	2.5108	4.2003	4.2003
C3	1.3690	2.1129		2.2436	1.3783	2.2566	1.0834	3.2647	2.1958	3.3075
C4	1.3690	2.1129	2.2436		2.2566	1.3783	3.2647	1.0834	3.3075	2.1958
C5	2.2177	3.1867	1.3783	2.2566		1.4230	2.2435	3.3240	1.0845	2.2487
C6	2.2177	3.1867	2.2566	1.3783	1.4230		3.3240	2.2435	2.2487	1.0845
H7	2.1424	2.5108	1.0834	3.2647	2.2435	3.3240		4.2275	2.7233	4.3526
H8	2.1424	2.5108	3.2647	1.0834	3.3240	2.2435	4.2275		4.3526	2.7233
H9	3.2654	4.2003	2.1958	3.3075	1.0845	2.2487	2.7233	4.3526		2.7270
H10	3.2654	4.2003	3.3075	2.1958	2.2487	1.0845	4.3526	2.7233	2.7270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.655	N1	C3	H7	121.325
N1	C4	C6	107.655	N1	C4	H8	121.325
H2	N1	C3	124.974	H2	N1	C4	124.974
C3	N1	C4	110.052	C3	C5	C6	107.319
C3	C5	H9	125.724	C4	C6	C5	107.319
C4	C6	H10	125.724	C5	C3	H7	131.021
C5	C6	H10	126.957	C6	C4	H8	131.021
C6	C5	H9	126.957

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: mPW1PW91/aug-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	-0.187
2	H	-0.118
3	C	0.199
4	C	0.199
5	C	0.771
6	C	0.771
7	H	-0.388
8	H	-0.388
9	H	-0.430
10	H	-0.430

<r²>	85.710
(<r²>)^1/2	9.258

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)