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	hartrees
Energy at 0K	-210.060988
Energy at 298.15K	-210.067009
HF Energy	-210.060988
Nuclear repulsion energy	158.001613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3132	13.64
2	A'	3154	3109	10.75
3	A'	3100	3055	32.24
4	A'	2975	2933	9.06
5	A'	1596	1574	7.57
6	A'	1488	1467	10.22
7	A'	1373	1354	19.52
8	A'	1339	1319	14.05
9	A'	1276	1258	0.08
10	A'	1224	1207	0.22
11	A'	1093	1078	6.41
12	A'	986	972	14.31
13	A'	948	935	22.67
14	A'	912	899	4.57
15	A'	847	835	7.00
16	A'	823	811	7.03
17	A"	3002	2959	7.25
18	A"	1132	1116	0.37
19	A"	959	945	13.42
20	A"	911	898	5.79
21	A"	875	862	5.14
22	A"	682	672	35.82
23	A"	540	533	2.60
24	A"	352	347	16.99

Atom	x (Å)	y (Å)	z (Å)
N1	1.207	0.339	0.000
C2	0.000	1.174	0.000
C3	-1.178	0.242	0.000
C4	-0.685	-1.017	0.000
C5	0.780	-0.886	0.000
H6	0.018	1.836	0.880
H7	0.018	1.836	-0.880
H8	-2.220	0.547	0.000
H9	-1.242	-1.949	0.000
H10	1.480	-1.723	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.4677	2.3872	2.3273	1.2970	2.1045	2.1045	3.4333	3.3509	2.0797
C2	1.4677		1.5022	2.2954	2.2027	1.1014	1.1014	2.3069	3.3607	3.2531
C3	2.3872	1.5022		1.3523	2.2602	2.1783	2.1783	1.0854	2.1922	3.3059
C4	2.3273	2.2954	1.3523		1.4709	3.0669	3.0669	2.1915	1.0857	2.2772
C5	1.2970	2.2027	2.2602	1.4709		2.9603	2.9603	3.3249	2.2841	1.0910
H6	2.1045	1.1014	2.1783	3.0669	2.9603		1.7604	2.7284	4.0848	3.9467
H7	2.1045	1.1014	2.1783	3.0669	2.9603	1.7604		2.7284	4.0848	3.9467
H8	3.4333	2.3069	1.0854	2.1915	3.3249	2.7284	2.7284		2.6810	4.3410
H9	3.3509	3.3607	2.1922	1.0857	2.2841	4.0848	4.0848	2.6810		2.7310
H10	2.0797	3.2531	3.3059	2.2772	1.0910	3.9467	3.9467	4.3410	2.7310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.179	N1	C2	H6	112.531
N1	C2	H7	112.531	N1	C5	C4	113.597
N1	C5	H10	118.301	C2	N1	C5	104.843
C2	C3	C4	101.448	C2	C3	H8	123.441
C3	C2	H6	106.962	C3	C2	H7	106.962
C3	C4	C5	107.933	C3	C4	H9	124.899
C4	C3	H8	135.111	C4	C5	H10	128.102
C5	C4	H9	127.168	H6	C2	H7	105.200

All results from a given calculation for C₄H₅N (2H-pyrrole)

using model chemistry: B97D3/6-311G**

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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Number	Element	Mulliken
1	N	-0.274
2	C	-0.080
3	C	-0.143
4	C	-0.122
5	C	0.040
6	H	0.144
7	H	0.144
8	H	0.100
9	H	0.089
10	H	0.103

	x	y	z	Total
	-2.012	-0.278	0.000	2.031
CHELPG
AIM
ESP

	x	y	z
x	7.596	-0.326	0.000
y	-0.326	8.899	0.000
z	0.000	0.000	4.188

<r²>	87.644
(<r²>)^1/2	9.362

All results from a given calculation for C4H5N (2H-pyrrole)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₄H₅N (2H-pyrrole)