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	hartrees
Energy at 0K	-209.584985
Energy at 298.15K
HF Energy	-208.836444
Nuclear repulsion energy	159.774101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3713	3581	74.40
2	A₁	3298	3181	0.12
3	A₁	3275	3159	2.70
4	A₁	1520	1466	16.19
5	A₁	1440	1389	3.05
6	A₁	1180	1138	3.75
7	A₁	1095	1056	10.24
8	A₁	1039	1002	28.30
9	A₁	896	864	0.39
10	A₂	841	812	0.00
11	A₂	703	678	0.00
12	A₂	614	592	0.00
13	B₁	829	799	0.03
14	B₁	737	711	166.23
15	B₁	634	612	0.05
16	B₁	487	470	70.62
17	B₂	3292	3175	3.23
18	B₂	3263	3148	2.38
19	B₂	1591	1535	0.61
20	B₂	1494	1441	11.70
21	B₂	1311	1265	1.21
22	B₂	1165	1123	1.68
23	B₂	1072	1034	18.38
24	B₂	873	842	1.56

Atom	y (Å)	z (Å)
N1	0.000	1.127
H2	0.000	2.136
C3	1.131	0.336
C4	-1.131	0.336
C5	0.719	-0.990
C6	-0.719	-0.990
H7	2.127	0.774
H8	-2.127	0.774
H9	1.375	-1.860
H10	-1.375	-1.860

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0089	1.3802	1.3802	2.2362	2.2362	2.1557	2.1557	3.2884	3.2884
H2	1.0089		2.1260	2.1260	3.2080	3.2080	2.5254	2.5254	4.2260	4.2260
C3	1.3802	2.1260		2.2613	1.3885	2.2757	1.0882	3.2866	2.2093	3.3313
C4	1.3802	2.1260	2.2613		2.2757	1.3885	3.2866	1.0882	3.3313	2.2093
C5	2.2362	3.2080	1.3885	2.2757		1.4377	2.2572	3.3481	1.0893	2.2669
C6	2.2362	3.2080	2.2757	1.3885	1.4377		3.3481	2.2572	2.2669	1.0893
H7	2.1557	2.5254	1.0882	3.2866	2.2572	3.3481		4.2532	2.7394	4.3815
H8	2.1557	2.5254	3.2866	1.0882	3.3481	2.2572	4.2532		4.3815	2.7394
H9	3.2884	4.2260	2.2093	3.3313	1.0893	2.2669	2.7394	4.3815		2.7492
H10	3.2884	4.2260	3.3313	2.2093	2.2669	1.0893	4.3815	2.7394	2.7492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.741	N1	C3	H7	121.249
N1	C4	C6	107.741	N1	C4	H8	121.249
H2	N1	C3	124.994	H2	N1	C4	124.994
C3	N1	C4	110.011	C3	C5	C6	107.253
C3	C5	H9	125.730	C4	C6	C5	107.253
C4	C6	H10	125.730	C5	C3	H7	131.010
C5	C6	H10	127.016	C6	C4	H8	131.010
C6	C5	H9	127.016

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: CCD/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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All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)