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	hartrees
Energy at 0K	-209.704753
Energy at 298.15K	-209.710774
HF Energy	-208.867861
Nuclear repulsion energy	158.865828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3130	4.99
2	A'	3264	3106	2.58
3	A'	3229	3072	7.37
4	A'	3078	2929	1.12
5	A'	1594	1516	9.03
6	A'	1540	1466	5.87
7	A'	1407	1339	17.57
8	A'	1361	1295	19.84
9	A'	1302	1239	5.02
10	A'	1265	1204	9.76
11	A'	1137	1082	2.79
12	A'	1040	989	3.76
13	A'	980	933	16.45
14	A'	959	913	7.68
15	A'	849	808	0.73
16	A'	839	799	3.00
17	A"	3126	2974	0.48
18	A"	1122	1068	0.00
19	A"	956	909	8.16
20	A"	935	890	14.71
21	A"	774	736	0.55
22	A"	712	678	33.22
23	A"	535	509	12.92
24	A"	334	318	2.42

Atom	x (Å)	y (Å)	z (Å)
N1	1.136	0.552	0.000
C2	0.000	1.158	0.000
C3	-1.183	0.232	0.000
C4	-0.482	-1.091	0.000
C5	0.840	-0.844	0.000
H6	-0.072	2.238	0.000
H7	-1.812	0.384	0.880
H8	-1.812	0.384	-0.880
H9	-0.967	-2.054	0.000
H10	1.656	-1.548	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.2876	2.3409	2.3069	1.4269	2.0744	3.0811	3.0811	3.3487	2.1637
C2	1.2876		1.5020	2.3003	2.1706	1.0828	2.1576	2.1576	3.3539	3.1726
C3	2.3409	1.5020		1.4968	2.2907	2.2932	1.0925	1.0925	2.2957	3.3507
C4	2.3069	2.3003	1.4968		1.3456	3.3547	2.1721	2.1721	1.0774	2.1871
C5	1.4269	2.1706	2.2907	1.3456		3.2140	3.0517	3.0517	2.1746	1.0782
H6	2.0744	1.0828	2.2932	3.3547	3.2140		2.6903	2.6903	4.3842	4.1622
H7	3.0811	2.1576	1.0925	2.1721	3.0517	2.6903		1.7601	2.7261	4.0663
H8	3.0811	2.1576	1.0925	2.1721	3.0517	2.6903	1.7601		2.7261	4.0663
H9	3.3487	3.3539	2.2957	1.0774	2.1746	4.3842	2.7261	2.7261		2.6713
H10	2.1637	3.1726	3.3507	2.1871	1.0782	4.1622	4.0663	4.0663	2.6713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	113.878	N1	C2	H6	121.880
N1	C5	C4	112.592	N1	C5	H10	118.811
C2	N1	C5	106.072	C2	C3	C4	100.183
C2	C3	H7	111.551	C2	C3	H8	111.551
C3	C2	H6	124.242	C3	C4	C5	107.275
C3	C4	H9	125.413	C4	C3	H7	113.116
C4	C3	H8	113.116	C4	C5	H10	128.597
C5	C4	H9	127.312	H7	C3	H8	107.334

All results from a given calculation for C₄H₅N (3H-pyrrole)

using model chemistry: MP2/Def2TZVPP

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 (3H-pyrrole)

using model chemistry: MP2/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₅N (3H-pyrrole)