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	hartrees
Energy at 0K	-209.027139
Energy at 298.15K
HF Energy	-209.027139
Nuclear repulsion energy	159.651465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3600	3477	56.91
2	A₁	3301	3188	0.07
3	A₁	3273	3161	5.82
4	A₁	1478	1427	3.55
5	A₁	1401	1353	6.80
6	A₁	1159	1119	0.54
7	A₁	1100	1063	5.76
8	A₁	1029	994	30.46
9	A₁	915	884	0.38
10	A₂	901	870	0.00
11	A₂	714	689	0.00
12	A₂	636	614	0.00
13	B₁	860	831	2.88
14	B₁	748	722	155.22
15	B₁	644	622	2.78
16	B₁	586	566	121.08
17	B₂	3291	3178	6.25
18	B₂	3261	3149	2.74
19	B₂	1566	1512	9.55
20	B₂	1428	1379	8.93
21	B₂	1322	1277	0.00
22	B₂	1171	1131	0.82
23	B₂	1064	1027	27.23
24	B₂	902	871	0.72

Atom	y (Å)	z (Å)
N1	0.000	1.133
H2	0.000	2.147
C3	1.138	0.331
C4	-1.138	0.331
C5	0.717	-0.988
C6	-0.717	-0.988
H7	2.127	0.757
H8	-2.127	0.757
H9	1.358	-1.856
H10	-1.358	-1.856

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0134	1.3922	1.3922	2.2394	2.2394	2.1605	2.1605	3.2832	3.2832
H2	1.0134		2.1426	2.1426	3.2158	3.2158	2.5412	2.5412	4.2266	4.2266
C3	1.3922	2.1426		2.2755	1.3846	2.2763	1.0774	3.2929	2.1979	3.3184
C4	1.3922	2.1426	2.2755		2.2763	1.3846	3.2929	1.0774	3.3184	2.1979
C5	2.2394	3.2158	1.3846	2.2763		1.4345	2.2436	3.3373	1.0786	2.2494
C6	2.2394	3.2158	2.2763	1.3846	1.4345		3.3373	2.2436	2.2494	1.0786
H7	2.1605	2.5412	1.0774	3.2929	2.2436	3.3373		4.2549	2.7236	4.3560
H8	2.1605	2.5412	3.2929	1.0774	3.3373	2.2436	4.2549		4.3560	2.7236
H9	3.2832	4.2266	2.1979	3.3184	1.0786	2.2494	2.7236	4.3560		2.7161
H10	3.2832	4.2266	3.3184	2.1979	2.2494	1.0786	4.3560	2.7236	2.7161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.507	N1	C3	H7	121.536
N1	C4	C6	107.507	N1	C4	H8	121.536
H2	N1	C3	125.187	H2	N1	C4	125.187
C3	N1	C4	109.625	C3	C5	C6	107.680
C3	C5	H9	125.872	C4	C6	C5	107.680
C4	C6	H10	125.872	C5	C3	H7	130.957
C5	C6	H10	126.448	C6	C4	H8	130.957
C6	C5	H9	126.448

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: TPSSh/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	-0.703
2	H	0.333
3	C	0.044
4	C	0.044
5	C	-0.274
6	C	-0.274
7	H	0.220
8	H	0.220
9	H	0.195
10	H	0.195

<r²>	86.362
(<r²>)^1/2	9.293

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)