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	hartrees
Energy at 0K	-208.908463
Energy at 298.15K	-208.914566
HF Energy	-208.908463
Nuclear repulsion energy	157.611302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3149	5.04
2	A'	3294	3122	0.70
3	A'	3258	3088	7.82
4	A'	3105	2943	0.11
5	A'	1633	1548	7.46
6	A'	1572	1490	8.89
7	A'	1461	1385	27.29
8	A'	1367	1295	20.52
9	A'	1313	1244	1.50
10	A'	1275	1209	23.98
11	A'	1168	1107	3.63
12	A'	987	935	14.40
13	A'	978	927	3.27
14	A'	927	879	14.60
15	A'	880	834	0.95
16	A'	852	807	3.36
17	A"	3151	2986	0.59
18	A"	1182	1120	0.02
19	A"	1015	962	0.64
20	A"	969	919	20.39
21	A"	815	772	1.04
22	A"	731	692	55.28
23	A"	563	534	13.39
24	A"	357	338	7.21

Atom	x (Å)	y (Å)	z (Å)
N1	1.133	0.557	0.000
C2	0.000	1.181	0.000
C3	-1.189	0.237	0.000
C4	-0.475	-1.103	0.000
C5	0.847	-0.864	0.000
H6	-0.081	2.260	0.000
H7	-1.818	0.382	0.888
H8	-1.818	0.382	-0.888
H9	-0.967	-2.062	0.000
H10	1.662	-1.570	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.2931	2.3442	2.3112	1.4502	2.0913	3.0864	3.0864	3.3569	2.1923
C2	1.2931		1.5188	2.3328	2.2139	1.0824	2.1753	2.1753	3.3841	3.2142
C3	2.3442	1.5188		1.5179	2.3149	2.3074	1.0973	1.0973	2.3094	3.3757
C4	2.3112	2.3328	1.5179		1.3434	3.3862	2.1899	2.1899	1.0778	2.1878
C5	1.4502	2.2139	2.3149	1.3434		3.2596	3.0729	3.0729	2.1733	1.0782
H6	2.0913	1.0824	2.3074	3.3862	3.2596		2.7081	2.7081	4.4122	4.2084
H7	3.0864	2.1753	1.0973	2.1899	3.0729	2.7081		1.7752	2.7359	4.0877
H8	3.0864	2.1753	1.0973	2.1899	3.0729	2.7081	1.7752		2.7359	4.0877
H9	3.3569	3.3841	2.3094	1.0778	2.1733	4.4122	2.7359	2.7359		2.6745
H10	2.1923	3.2142	3.3757	2.1878	1.0782	4.2084	4.0877	4.0877	2.6745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.710	N1	C2	H6	123.127
N1	C5	C4	111.590	N1	C5	H10	119.507
C2	N1	C5	107.469	C2	C3	C4	100.384
C2	C3	H7	111.487	C2	C3	H8	111.487
C3	C2	H6	124.162	C3	C4	C5	107.847
C3	C4	H9	124.797	C4	C3	H7	112.731
C4	C3	H8	112.731	C4	C5	H10	128.903
C5	C4	H9	127.356	H7	C3	H8	107.972

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

using model chemistry: wB97X-D/3-21G*

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	-0.459
2	C	0.060
3	C	-0.542
4	C	-0.244
5	C	-0.038
6	H	0.237
7	H	0.262
8	H	0.262
9	H	0.225
10	H	0.236

	x	y	z	Total
	-2.562	-0.561	0.000	2.623
CHELPG
AIM
ESP

	x	y	z
x	7.045	-0.327	0.000
y	-0.327	6.786	0.000
z	0.000	0.000	3.008

<r²>	87.898
(<r²>)^1/2	9.375

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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