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	hartrees
Energy at 0K	-210.159493
Energy at 298.15K	-210.165573
HF Energy	-210.159493
Nuclear repulsion energy	161.493030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3726	3556	51.01
2	A₁	3291	3141	0.17
3	A₁	3269	3120	7.59
4	A₁	1528	1458	8.20
5	A₁	1448	1382	3.55
6	A₁	1196	1142	3.00
7	A₁	1107	1057	9.23
8	A₁	1048	1000	30.43
9	A₁	906	865	0.25
10	A₂	872	833	0.00
11	A₂	682	651	0.00
12	A₂	635	606	0.00
13	B₁	825	787	3.51
14	B₁	730	696	169.62
15	B₁	648	618	0.03
16	B₁	480	458	84.01
17	B₂	3285	3136	8.83
18	B₂	3257	3108	3.44
19	B₂	1604	1531	4.91
20	B₂	1495	1426	6.27
21	B₂	1321	1261	1.89
22	B₂	1179	1125	3.61
23	B₂	1080	1031	28.69
24	B₂	884	843	1.42

Atom	y (Å)	z (Å)
N1	0.000	1.116
H2	0.000	2.119
C3	1.119	0.331
C4	-1.119	0.331
C5	0.709	-0.979
C6	-0.709	-0.979
H7	2.105	0.765
H8	-2.105	0.765
H9	1.357	-1.842
H10	-1.357	-1.842

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0028	1.3665	1.3665	2.2120	2.2120	2.1345	2.1345	3.2549	3.2549
H2	1.0028		2.1089	2.1089	3.1782	3.1782	2.5029	2.5029	4.1873	4.1873
C3	1.3665	2.1089		2.2373	1.3727	2.2491	1.0782	3.2533	2.1865	3.2946
C4	1.3665	2.1089	2.2373		2.2491	1.3727	3.2533	1.0782	3.2946	2.1865
C5	2.2120	3.1782	1.3727	2.2491		1.4189	2.2345	3.3118	1.0793	2.2399
C6	2.2120	3.1782	2.2491	1.3727	1.4189		3.3118	2.2345	2.2399	1.0793
H7	2.1345	2.5029	1.0782	3.2533	2.2345	3.3118		4.2110	2.7130	4.3350
H8	2.1345	2.5029	3.2533	1.0782	3.3118	2.2345	4.2110		4.3350	2.7130
H9	3.2549	4.1873	2.1865	3.2946	1.0793	2.2399	2.7130	4.3350		2.7148
H10	3.2549	4.1873	3.2946	2.1865	2.2399	1.0793	4.3350	2.7130	2.7148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.713	N1	C3	H7	121.185
N1	C4	C6	107.713	N1	C4	H8	121.185
H2	N1	C3	125.056	H2	N1	C4	125.056
C3	N1	C4	109.887	C3	C5	C6	107.344
C3	C5	H9	125.760	C4	C6	C5	107.344
C4	C6	H10	125.760	C5	C3	H7	131.103
C5	C6	H10	126.896	C6	C4	H8	131.103
C6	C5	H9	126.896

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: mPW1PW91/6-311G*

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	-0.526
2	H	0.356
3	C	-0.026
4	C	-0.026
5	C	-0.297
6	C	-0.297
7	H	0.214
8	H	0.214
9	H	0.194
10	H	0.194

<r²>	84.912
(<r²>)^1/2	9.215

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)