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	hartrees
Energy at 0K	-209.603113
Energy at 298.15K
HF Energy	-208.836569
Nuclear repulsion energy	159.791304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3708	3708	71.17
2	A₁	3299	3299	0.12
3	A₁	3276	3276	2.79
4	A₁	1518	1518	15.43
5	A₁	1438	1438	2.54
6	A₁	1177	1177	3.31
7	A₁	1094	1094	9.91
8	A₁	1036	1036	28.82
9	A₁	894	894	0.33
10	A₂	837	837	0.00
11	A₂	700	700	0.00
12	A₂	614	614	0.00
13	B₁	826	826	0.00
14	B₁	736	736	165.58
15	B₁	631	631	0.01
16	B₁	477	477	70.53
17	B₂	3293	3293	3.08
18	B₂	3264	3264	2.56
19	B₂	1589	1589	0.99
20	B₂	1483	1483	9.22
21	B₂	1309	1309	1.25
22	B₂	1160	1160	1.76
23	B₂	1072	1072	18.68
24	B₂	871	871	1.72

Atom	y (Å)	z (Å)
N1	0.000	1.128
H2	0.000	2.136
C3	1.131	0.335
C4	-1.131	0.335
C5	0.719	-0.990
C6	-0.719	-0.990
H7	2.126	0.774
H8	-2.126	0.774
H9	1.374	-1.859
H10	-1.374	-1.859

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0086	1.3808	1.3808	2.2363	2.2363	2.1550	2.1550	3.2878	3.2878
H2	1.0086		2.1266	2.1266	3.2077	3.2077	2.5250	2.5250	4.2252	4.2252
C3	1.3808	2.1266		2.2614	1.3873	2.2755	1.0874	3.2858	2.2077	3.3301
C4	1.3808	2.1266	2.2614		2.2755	1.3873	3.2858	1.0874	3.3301	2.2077
C5	2.2363	3.2077	1.3873	2.2755		1.4387	2.2555	3.3472	1.0885	2.2669
C6	2.2363	3.2077	2.2755	1.3873	1.4387		3.3472	2.2555	2.2669	1.0885
H7	2.1550	2.5250	1.0874	3.2858	2.2555	3.3472		4.2515	2.7379	4.3797
H8	2.1550	2.5250	3.2858	1.0874	3.3472	2.2555	4.2515		4.3797	2.7379
H9	3.2878	4.2252	2.2077	3.3301	1.0885	2.2669	2.7379	4.3797		2.7486
H10	3.2878	4.2252	3.3301	2.2077	2.2669	1.0885	4.3797	2.7379	2.7486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.779	N1	C3	H7	121.189
N1	C4	C6	107.779	N1	C4	H8	121.189
H2	N1	C3	125.029	H2	N1	C4	125.029
C3	N1	C4	109.942	C3	C5	C6	107.249
C3	C5	H9	125.759	C4	C6	C5	107.249
C4	C6	H10	125.759	C5	C3	H7	131.032
C5	C6	H10	126.992	C6	C4	H8	131.032
C6	C5	H9	126.992

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: CCSD=FULL/aug-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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All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)