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	hartrees
Energy at 0K	-208.892728
Energy at 298.15K	-208.899098
HF Energy	-208.892728
Nuclear repulsion energy	162.632656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	966	876	0.84	1.46	0.64	0.78
2	A₁	1096	994	26.96	0.79	0.74	0.85
3	A₁	1146	1039	27.49	1.39	0.10	0.18
4	A₁	1253	1135	2.23	45.22	0.10	0.18
5	A₁	1526	1383	6.69	61.41	0.29	0.45
6	A₁	1630	1477	13.87	21.80	0.14	0.24
7	A₁	3391	3073	5.29	26.58	0.58	0.73
8	A₁	3414	3094	0.18	210.28	0.13	0.24
9	A₁	3921	3554	92.34	80.88	0.24	0.38
10	A₂	674	611	0.00	0.01	0.75	0.86
11	A₂	812	736	0.00	0.64	0.75	0.86
12	A₂	998	904	0.00	0.66	0.75	0.86
13	B₁	503	456	93.65	0.66	0.75	0.86
14	B₁	683	619	0.94	0.45	0.75	0.86
15	B₁	827	750	167.72	0.01	0.75	0.86
16	B₁	978	886	0.06	2.00	0.75	0.86
17	B₂	945	856	2.98	3.86	0.75	0.86
18	B₂	1152	1045	20.32	3.10	0.75	0.86
19	B₂	1236	1121	0.80	3.99	0.75	0.86
20	B₂	1429	1295	0.65	0.35	0.75	0.86
21	B₂	1571	1424	7.92	3.73	0.75	0.86
22	B₂	1719	1558	5.60	1.57	0.75	0.86
23	B₂	3379	3063	3.90	89.54	0.75	0.86
24	B₂	3407	3088	7.01	3.54	0.75	0.86

Atom	y (Å)	z (Å)
N1	0.000	1.106
H2	0.000	2.092
C3	1.109	0.326
C4	-1.109	0.326
C5	0.709	-0.968
C6	-0.709	-0.968
H7	2.086	0.754
H8	-2.086	0.754
H9	1.352	-1.820
H10	-1.352	-1.820

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		0.9863	1.3563	1.3563	2.1913	2.1913	2.1152	2.1152	3.2228	3.2228
H2	0.9863		2.0861	2.0861	3.1408	3.1408	2.4783	2.4783	4.1389	4.1389
C3	1.3563	2.0861		2.2187	1.3540	2.2310	1.0660	3.2236	2.1590	3.2648
C4	1.3563	2.0861	2.2187		2.2310	1.3540	3.2236	1.0660	3.2648	2.1590
C5	2.1913	3.1408	1.3540	2.2310		1.4171	2.2044	3.2818	1.0675	2.2294
C6	2.1913	3.1408	2.2310	1.3540	1.4171		3.2818	2.2044	2.2294	1.0675
H7	2.1152	2.4783	1.0660	3.2236	2.2044	3.2818		4.1714	2.6760	4.2939
H8	2.1152	2.4783	3.2236	1.0660	3.2818	2.2044	4.1714		4.2939	2.6760
H9	3.2228	4.1389	2.1590	3.2648	1.0675	2.2294	2.6760	4.2939		2.7033
H10	3.2228	4.1389	3.2648	2.1590	2.2294	1.0675	4.2939	2.6760	2.7033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.901	N1	C3	H7	121.208
N1	C4	C6	107.901	N1	C4	H8	121.208
H2	N1	C3	125.120	H2	N1	C4	125.120
C3	N1	C4	109.759	C3	C5	C6	107.220
C3	C5	H9	125.738	C4	C6	C5	107.220
C4	C6	H10	125.738	C5	C3	H7	130.892
C5	C6	H10	127.043	C6	C4	H8	130.892
C6	C5	H9	127.043

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: HF/Def2TZVPP

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	-0.266
2	H	0.187
3	C	-0.003
4	C	-0.003
5	C	-0.155
6	C	-0.155
7	H	0.104
8	H	0.104
9	H	0.094
10	H	0.094

<r²>	84.370
(<r²>)^1/2	9.185

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)