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	hartrees
Energy at 0K	-209.566087
Energy at 298.15K
HF Energy	-208.827163
Nuclear repulsion energy	160.595104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3763	3558	75.16
2	A₁	3339	3157	0.14
3	A₁	3317	3136	4.16
4	A₁	1543	1459	15.68
5	A₁	1466	1386	4.08
6	A₁	1190	1125	2.38
7	A₁	1115	1054	11.55
8	A₁	1057	1000	32.18
9	A₁	904	855	0.59
10	A₂	811	766	0.00
11	A₂	681	643	0.00
12	A₂	586	554	0.00
13	B₁	808	764	3.44
14	B₁	726	686	193.43
15	B₁	620	586	0.37
16	B₁	401	379	79.74
17	B₂	3333	3151	4.92
18	B₂	3306	3125	3.07
19	B₂	1620	1531	1.79
20	B₂	1505	1423	12.83
21	B₂	1346	1272	1.07
22	B₂	1189	1124	1.49
23	B₂	1096	1036	21.69
24	B₂	883	835	1.99

Atom	y (Å)	z (Å)
N1	0.000	1.124
H2	0.000	2.129
C3	1.127	0.331
C4	-1.127	0.331
C5	0.715	-0.984
C6	-0.715	-0.984
H7	2.113	0.765
H8	-2.113	0.765
H9	1.362	-1.846
H10	-1.362	-1.846

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0045	1.3779	1.3779	2.2265	2.2265	2.1432	2.1432	3.2680	3.2680
H2	1.0045		2.1214	2.1214	3.1941	3.1941	2.5148	2.5148	4.2020	4.2020
C3	1.3779	2.1214		2.2540	1.3787	2.2638	1.0770	3.2688	2.1904	3.3075
C4	1.3779	2.1214	2.2540		2.2638	1.3787	3.2688	1.0770	3.3075	2.1904
C5	2.2265	3.1941	1.3787	2.2638		1.4304	2.2391	3.3254	1.0779	2.2493
C6	2.2265	3.1941	2.2638	1.3787	1.4304		3.3254	2.2391	2.2493	1.0779
H7	2.1432	2.5148	1.0770	3.2688	2.2391	3.3254		4.2258	2.7170	4.3470
H8	2.1432	2.5148	3.2688	1.0770	3.3254	2.2391	4.2258		4.3470	2.7170
H9	3.2680	4.2020	2.1904	3.3075	1.0779	2.2493	2.7170	4.3470		2.7247
H10	3.2680	4.2020	3.3075	2.1904	2.2493	1.0779	4.3470	2.7170	2.7247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.745	N1	C3	H7	121.140
N1	C4	C6	107.745	N1	C4	H8	121.140
H2	N1	C3	125.124	H2	N1	C4	125.124
C3	N1	C4	109.751	C3	C5	C6	107.380
C3	C5	H9	125.722	C4	C6	C5	107.380
C4	C6	H10	125.722	C5	C3	H7	131.115
C5	C6	H10	126.898	C6	C4	H8	131.115
C6	C5	H9	126.898

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: QCISD/6-31+G**

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: QCISD/6-31+G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)