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	hartrees
Energy at 0K	-209.003102
Energy at 298.15K	-209.009099
HF Energy	-209.003102
Nuclear repulsion energy	160.901860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3580	3541	71.13
2	A₁	3215	3179	0.00
3	A₁	3194	3159	0.44
4	A₁	1487	1470	7.17
5	A₁	1428	1413	1.04
6	A₁	1191	1178	3.05
7	A₁	1062	1050	7.36
8	A₁	1004	993	24.40
9	A₁	868	858	0.00
10	A₂	847	838	0.00
11	A₂	657	650	0.00
12	A₂	620	613	0.00
13	B₁	791	782	2.79
14	B₁	696	689	123.71
15	B₁	639	632	0.22
16	B₁	506	501	63.41
17	B₂	3208	3173	0.10
18	B₂	3183	3148	1.59
19	B₂	1549	1532	2.03
20	B₂	1469	1453	3.04
21	B₂	1242	1228	4.19
22	B₂	1122	1109	5.13
23	B₂	1025	1014	28.50
24	B₂	844	835	0.60

Atom	y (Å)	z (Å)
N1	0.000	1.115
H2	0.000	2.134
C3	1.120	0.335
C4	-1.120	0.335
C5	0.708	-0.983
C6	-0.708	-0.983
H7	2.122	0.777
H8	-2.122	0.777
H9	1.367	-1.859
H10	-1.367	-1.859

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0192	1.3647	1.3647	2.2147	2.2147	2.1486	2.1486	3.2734	3.2734
H2	1.0192		2.1193	2.1193	3.1971	3.1971	2.5190	2.5190	4.2210	4.2210
C3	1.3647	2.1193		2.2395	1.3811	2.2537	1.0952	3.2715	2.2082	3.3162
C4	1.3647	2.1193	2.2395		2.2537	1.3811	3.2715	1.0952	3.3162	2.2082
C5	2.2147	3.1971	1.3811	2.2537		1.4162	2.2576	3.3326	1.0959	2.2521
C6	2.2147	3.1971	2.2537	1.3811	1.4162		3.3326	2.2576	2.2521	1.0959
H7	2.1486	2.5190	1.0952	3.2715	2.2576	3.3326		4.2437	2.7422	4.3724
H8	2.1486	2.5190	3.2715	1.0952	3.3326	2.2576	4.2437		4.3724	2.7422
H9	3.2734	4.2210	2.2082	3.3162	1.0959	2.2521	2.7422	4.3724		2.7332
H10	3.2734	4.2210	3.3162	2.2082	2.2521	1.0959	4.3724	2.7422	2.7332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.527	N1	C3	H7	121.343
N1	C4	C6	107.527	N1	C4	H8	121.343
H2	N1	C3	124.867	H2	N1	C4	124.867
C3	N1	C4	110.267	C3	C5	C6	107.340
C3	C5	H9	125.729	C4	C6	C5	107.340
C4	C6	H10	125.729	C5	C3	H7	131.130
C5	C6	H10	126.931	C6	C4	H8	131.130
C6	C5	H9	126.931

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: LSDA/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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Number	Element	Mulliken
1	N	-0.027
2	H	0.118
3	C	-0.024
4	C	-0.024
5	C	-0.059
6	C	-0.059
7	H	0.032
8	H	0.032
9	H	0.006
10	H	0.006

<r²>	85.503
(<r²>)^1/2	9.247

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)