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	hartrees
Energy at 0K	-210.135654
Energy at 298.15K	-210.141763
HF Energy	-210.135654
Nuclear repulsion energy	161.032782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3709	3555	71.48
2	A₁	3305	3167	0.09
3	A₁	3282	3146	2.77
4	A₁	1526	1462	9.25
5	A₁	1452	1392	2.22
6	A₁	1200	1150	3.73
7	A₁	1099	1053	8.96
8	A₁	1039	996	26.92
9	A₁	896	859	0.07
10	A₂	890	853	0.00
11	A₂	698	669	0.00
12	A₂	633	607	0.00
13	B₁	842	806	1.19
14	B₁	738	707	127.70
15	B₁	649	621	0.54
16	B₁	490	470	67.33
17	B₂	3298	3161	2.62
18	B₂	3271	3134	2.43
19	B₂	1597	1531	2.66
20	B₂	1497	1434	4.25
21	B₂	1301	1247	2.50
22	B₂	1165	1117	3.39
23	B₂	1069	1024	26.26
24	B₂	873	837	1.11

Atom	y (Å)	z (Å)
N1	0.000	1.118
H2	0.000	2.125
C3	1.121	0.333
C4	-1.121	0.333
C5	0.711	-0.982
C6	-0.711	-0.982
H7	2.114	0.771
H8	-2.114	0.771
H9	1.364	-1.850
H10	-1.364	-1.850

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0076	1.3678	1.3678	2.2170	2.2170	2.1419	2.1419	3.2660	3.2660
H2	1.0076		2.1135	2.1135	3.1879	3.1879	2.5104	2.5104	4.2027	4.2027
C3	1.3678	2.1135		2.2412	1.3779	2.2551	1.0851	3.2637	2.1968	3.3075
C4	1.3678	2.1135	2.2412		2.2551	1.3779	3.2637	1.0851	3.3075	2.1968
C5	2.2170	3.1879	1.3779	2.2551		1.4220	2.2451	3.3244	1.0859	2.2490
C6	2.2170	3.1879	2.2551	1.3779	1.4220		3.3244	2.2451	2.2490	1.0859
H7	2.1419	2.5104	1.0851	3.2637	2.2451	3.3244		4.2272	2.7258	4.3545
H8	2.1419	2.5104	3.2637	1.0851	3.3244	2.2451	4.2272		4.3545	2.7258
H9	3.2660	4.2027	2.1968	3.3075	1.0859	2.2490	2.7258	4.3545		2.7279
H10	3.2660	4.2027	3.3075	2.1968	2.2490	1.0859	4.3545	2.7258	2.7279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.694	N1	C3	H7	121.237
N1	C4	C6	107.694	N1	C4	H8	121.237
H2	N1	C3	124.988	H2	N1	C4	124.988
C3	N1	C4	110.024	C3	C5	C6	107.295
C3	C5	H9	125.741	C4	C6	C5	107.295
C4	C6	H10	125.741	C5	C3	H7	131.070
C5	C6	H10	126.964	C6	C4	H8	131.070
C6	C5	H9	126.964

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: mPW1PW91/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	-0.089
2	H	0.099
3	C	0.044
4	C	0.044
5	C	-0.058
6	C	-0.058
7	H	0.017
8	H	0.017
9	H	-0.008
10	H	-0.008

<r²>	85.288
(<r²>)^1/2	9.235

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)