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	hartrees
Energy at 0K	-209.462549
Energy at 298.15K
HF Energy	-208.848406
Nuclear repulsion energy	161.697407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3840	3553	67.73
2	A₁	3370	3118	0.35
3	A₁	3346	3097	5.84
4	A₁	1584	1466	10.33
5	A₁	1492	1381	5.85
6	A₁	1227	1135	3.27
7	A₁	1137	1052	16.54
8	A₁	1078	998	28.88
9	A₁	934	864	0.48
10	A₂	878	812	0.00
11	A₂	729	675	0.00
12	A₂	638	591	0.00
13	B₁	868	803	0.85
14	B₁	768	711	176.60
15	B₁	661	611	0.35
16	B₁	466	431	97.13
17	B₂	3363	3111	8.55
18	B₂	3335	3086	3.29
19	B₂	1665	1541	6.84
20	B₂	1549	1434	9.70
21	B₂	1371	1268	1.15
22	B₂	1216	1125	2.22
23	B₂	1119	1036	23.68
24	B₂	911	843	1.90

Atom	y (Å)	z (Å)
N1	0.000	1.116
H2	0.000	2.113
C3	1.117	0.330
C4	-1.117	0.330
C5	0.712	-0.977
C6	-0.712	-0.977
H7	2.102	0.760
H8	-2.102	0.760
H9	1.359	-1.837
H10	-1.359	-1.837

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		0.9969	1.3659	1.3659	2.2109	2.2109	2.1314	2.1314	3.2502	3.2502
H2	0.9969		2.1041	2.1041	3.1710	3.1710	2.4991	2.4991	4.1766	4.1766
C3	1.3659	2.1041		2.2337	1.3680	2.2479	1.0747	3.2471	2.1798	3.2895
C4	1.3659	2.1041	2.2337		2.2479	1.3680	3.2471	1.0747	3.2895	2.1798
C5	2.2109	3.1710	1.3680	2.2479		1.4244	2.2247	3.3069	1.0755	2.2421
C6	2.2109	3.1710	2.2479	1.3680	1.4244		3.3069	2.2247	2.2421	1.0755
H7	2.1314	2.4991	1.0747	3.2471	2.2247	3.3069		4.2030	2.7012	4.3263
H8	2.1314	2.4991	3.2471	1.0747	3.3069	2.2247	4.2030		4.3263	2.7012
H9	3.2502	4.1766	2.1798	3.2895	1.0755	2.2421	2.7012	4.3263		2.7173
H10	3.2502	4.1766	3.2895	2.1798	2.2421	1.0755	4.3263	2.7012	2.7173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.940	N1	C3	H7	121.228
N1	C4	C6	107.940	N1	C4	H8	121.228
H2	N1	C3	125.146	H2	N1	C4	125.146
C3	N1	C4	109.708	C3	C5	C6	107.206
C3	C5	H9	125.845	C4	C6	C5	107.206
C4	C6	H10	125.845	C5	C3	H7	130.831
C5	C6	H10	126.949	C6	C4	H8	130.831
C6	C5	H9	126.949

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: CISD/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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All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: CISD/6-311G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)