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	hartrees
Energy at 0K	-210.158453
Energy at 298.15K	-210.164447
HF Energy	-210.158453
Nuclear repulsion energy	158.328297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3132	15.30
2	A'	3238	3107	8.34
3	A'	3201	3071	19.04
4	A'	3039	2915	5.00
5	A'	1640	1574	16.41
6	A'	1580	1516	8.42
7	A'	1443	1385	14.18
8	A'	1371	1315	16.20
9	A'	1312	1259	4.55
10	A'	1278	1226	10.42
11	A'	1148	1101	3.48
12	A'	1030	988	6.16
13	A'	976	936	14.62
14	A'	948	909	7.52
15	A'	846	812	0.70
16	A'	830	797	3.85
17	A"	3071	2946	6.12
18	A"	1129	1083	0.00
19	A"	956	917	9.45
20	A"	941	903	5.30
21	A"	768	737	0.01
22	A"	713	684	31.24
23	A"	526	505	11.77
24	A"	343	329	4.62

Atom	x (Å)	y (Å)	z (Å)
N1	1.139	0.559	0.000
C2	0.000	1.161	0.000
C3	-1.190	0.228	0.000
C4	-0.479	-1.099	0.000
C5	0.844	-0.841	0.000
H6	-0.075	2.247	0.000
H7	-1.828	0.379	0.882
H8	-1.828	0.379	-0.882
H9	-0.965	-2.067	0.000
H10	1.670	-1.542	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.2887	2.3523	2.3164	1.4307	2.0798	3.1004	3.1004	3.3648	2.1672
C2	1.2887		1.5119	2.3098	2.1725	1.0888	2.1747	2.1747	3.3688	3.1778
C3	2.3523	1.5119		1.5047	2.2970	2.3066	1.0993	1.0993	2.3053	3.3635
C4	2.3164	2.3098	1.5047		1.3475	3.3701	2.1866	2.1866	1.0832	2.1948
C5	1.4307	2.1725	2.2970	1.3475		3.2220	3.0664	3.0664	2.1850	1.0842
H6	2.0798	1.0888	2.3066	3.3701	3.2220		2.7089	2.7089	4.4047	4.1722
H7	3.1004	2.1747	1.0993	2.1866	3.0664	2.7089		1.7646	2.7395	4.0875
H8	3.1004	2.1747	1.0993	2.1866	3.0664	2.7089	1.7646		2.7395	4.0875
H9	3.3648	3.3688	2.3053	1.0832	2.1850	4.4047	2.7395	2.7395		2.6873
H10	2.1672	3.1778	3.3635	2.1948	1.0842	4.1722	4.0875	4.0875	2.6873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.024	N1	C2	H6	121.816
N1	C5	C4	112.946	N1	C5	H10	118.377
C2	N1	C5	105.934	C2	C3	C4	99.938
C2	C3	H7	111.806	C2	C3	H8	111.806
C3	C2	H6	124.160	C3	C4	C5	107.159
C3	C4	H9	125.153	C4	C3	H7	113.305
C4	C3	H8	113.305	C4	C5	H10	128.677
C5	C4	H9	127.688	H7	C3	H8	106.759

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

using model chemistry: TPSSh/6-31G*

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	-0.381
2	C	0.059
3	C	-0.406
4	C	-0.171
5	C	0.003
6	H	0.168
7	H	0.200
8	H	0.200
9	H	0.165
10	H	0.164

	x	y	z	Total
	-2.408	-0.433	0.000	2.447
CHELPG
AIM
ESP

	x	y	z
x	7.696	-0.254	0.000
y	-0.254	7.501	0.000
z	0.000	0.000	3.566

<r²>	87.179
(<r²>)^1/2	9.337

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

using model chemistry: TPSSh/6-31G*

States and conformations

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