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	hartrees
Energy at 0K	-210.090088
Energy at 298.15K	-210.095986
HF Energy	-210.090088
Nuclear repulsion energy	159.835100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3578	3558	41.87
2	A₁	3198	3181	0.20
3	A₁	3176	3158	6.38
4	A₁	1454	1446	6.52
5	A₁	1369	1362	3.86
6	A₁	1136	1130	1.70
7	A₁	1072	1066	4.81
8	A₁	1010	1004	24.62
9	A₁	873	868	0.04
10	A₂	820	815	0.00
11	A₂	638	635	0.00
12	A₂	607	603	0.00
13	B₁	769	765	15.39
14	B₁	706	702	87.91
15	B₁	621	617	2.87
16	B₁	446	444	55.90
17	B₂	3192	3175	7.57
18	B₂	3164	3147	2.99
19	B₂	1526	1517	3.72
20	B₂	1400	1392	6.13
21	B₂	1269	1262	1.43
22	B₂	1134	1127	1.30
23	B₂	1041	1035	21.19
24	B₂	851	846	0.82

Atom	y (Å)	z (Å)
N1	0.000	1.128
H2	0.000	2.141
C3	1.133	0.333
C4	-1.133	0.333
C5	0.716	-0.989
C6	-0.716	-0.989
H7	2.123	0.776
H8	-2.123	0.776
H9	1.365	-1.859
H10	-1.365	-1.859

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0123	1.3842	1.3842	2.2352	2.2352	2.1519	2.1519	3.2846	3.2846
H2	1.0123		2.1332	2.1332	3.2106	3.2106	2.5236	2.5236	4.2263	4.2263
C3	1.3842	2.1332		2.2664	1.3869	2.2731	1.0842	3.2861	2.2048	3.3238
C4	1.3842	2.1332	2.2664		2.2731	1.3869	3.2861	1.0842	3.3238	2.2048
C5	2.2352	3.2106	1.3869	2.2731		1.4312	2.2576	3.3427	1.0856	2.2550
C6	2.2352	3.2106	2.2731	1.3869	1.4312		3.3427	2.2576	2.2550	1.0856
H7	2.1519	2.5236	1.0842	3.2861	2.2576	3.3427		4.2458	2.7423	4.3714
H8	2.1519	2.5236	3.2861	1.0842	3.3427	2.2576	4.2458		4.3714	2.7423
H9	3.2846	4.2263	2.2048	3.3238	1.0856	2.2550	2.7423	4.3714		2.7296
H10	3.2846	4.2263	3.3238	2.2048	2.2550	1.0856	4.3714	2.7423	2.7296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.529	N1	C3	H7	120.844
N1	C4	C6	107.529	N1	C4	H8	120.844
H2	N1	C3	125.052	H2	N1	C4	125.052
C3	N1	C4	109.896	C3	C5	C6	107.523
C3	C5	H9	125.748	C4	C6	C5	107.523
C4	C6	H10	125.748	C5	C3	H7	131.627
C5	C6	H10	126.729	C6	C4	H8	131.627
C6	C5	H9	126.729

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.175
2	H	0.239
3	C	-0.081
4	C	-0.081
5	C	-0.108
6	C	-0.108
7	H	0.091
8	H	0.091
9	H	0.066
10	H	0.066

<r²>	86.275
(<r²>)^1/2	9.288

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)