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	hartrees
Energy at 0K	-209.809590
Energy at 298.15K	-209.815746
HF Energy	-208.884260
Nuclear repulsion energy	161.749587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3713	3525	80.85
2	A₁	3327	3159	0.12
3	A₁	3304	3137	1.10
4	A₁	1523	1446	6.79
5	A₁	1449	1375	3.24
6	A₁	1189	1129	2.28
7	A₁	1119	1063	4.68
8	A₁	1056	1003	26.38
9	A₁	897	852	0.16
10	A₂	883	838	0.00
11	A₂	694	659	0.00
12	A₂	633	601	0.00
13	B₁	837	795	5.60
14	B₁	746	708	144.72
15	B₁	656	623	1.78
16	B₁	529	502	66.63
17	B₂	3318	3150	1.41
18	B₂	3294	3127	1.42
19	B₂	1572	1493	1.58
20	B₂	1497	1421	9.79
21	B₂	1322	1255	1.17
22	B₂	1179	1119	2.64
23	B₂	1076	1021	24.49
24	B₂	874	830	1.05

Atom	y (Å)	z (Å)
N1	0.000	1.117
H2	0.000	2.118
C3	1.117	0.331
C4	-1.117	0.331
C5	0.709	-0.980
C6	-0.709	-0.980
H7	2.098	0.761
H8	-2.098	0.761
H9	1.350	-1.837
H10	-1.350	-1.837

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0014	1.3653	1.3653	2.2133	2.2133	2.1278	2.1278	3.2480	3.2480
H2	1.0014		2.1070	2.1070	3.1783	3.1783	2.4984	2.4984	4.1796	4.1796
C3	1.3653	2.1070		2.2336	1.3736	2.2477	1.0712	3.2433	2.1812	3.2849
C4	1.3653	2.1070	2.2336		2.2477	1.3736	3.2433	1.0712	3.2849	2.1812
C5	2.2133	3.1783	1.3736	2.2477		1.4171	2.2279	3.3029	1.0708	2.2303
C6	2.2133	3.1783	2.2477	1.3736	1.4171		3.3029	2.2279	2.2303	1.0708
H7	2.1278	2.4984	1.0712	3.2433	2.2279	3.3029		4.1958	2.7040	4.3179
H8	2.1278	2.4984	3.2433	1.0712	3.3029	2.2279	4.1958		4.3179	2.7040
H9	3.2480	4.1796	2.1812	3.2849	1.0708	2.2303	2.7040	4.3179		2.7009
H10	3.2480	4.1796	3.2849	2.1812	2.2303	1.0708	4.3179	2.7040	2.7009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.822	N1	C3	H7	121.220
N1	C4	C6	107.822	N1	C4	H8	121.220
H2	N1	C3	125.113	H2	N1	C4	125.113
C3	N1	C4	109.775	C3	C5	C6	107.291
C3	C5	H9	125.878	C4	C6	C5	107.291
C4	C6	H10	125.878	C5	C3	H7	130.959
C5	C6	H10	126.831	C6	C4	H8	130.959
C6	C5	H9	126.831

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)