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	hartrees
Energy at 0K	-210.074708
Energy at 298.15K	-210.080654
HF Energy	-210.074708
Nuclear repulsion energy	158.346630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3143	11.08
2	A'	3157	3116	6.28
3	A'	3114	3073	14.33
4	A'	2967	2928	5.30
5	A'	1572	1552	15.34
6	A'	1511	1491	5.78
7	A'	1367	1349	20.26
8	A'	1318	1300	18.25
9	A'	1267	1251	2.83
10	A'	1226	1210	12.05
11	A'	1110	1096	3.66
12	A'	1004	991	5.26
13	A'	944	932	16.86
14	A'	921	909	9.67
15	A'	841	830	1.05
16	A'	829	818	2.04
17	A"	2995	2956	3.14
18	A"	1089	1075	0.00
19	A"	929	917	3.96
20	A"	910	898	17.83
21	A"	745	735	0.22
22	A"	687	678	35.69
23	A"	524	518	12.56
24	A"	337	332	2.29

Atom	x (Å)	y (Å)	z (Å)
N1	1.137	0.551	0.000
C2	0.000	1.166	0.000
C3	-1.180	0.232	0.000
C4	-0.484	-1.097	0.000
C5	0.841	-0.846	0.000
H6	-0.067	2.252	0.000
H7	-1.822	0.387	0.879
H8	-1.822	0.387	-0.879
H9	-0.975	-2.061	0.000
H10	1.663	-1.552	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.2926	2.3391	2.3118	1.4283	2.0833	3.0917	3.0917	3.3597	2.1678
C2	1.2926		1.5050	2.3140	2.1804	1.0878	2.1682	2.1682	3.3713	3.1860
C3	2.3391	1.5050		1.5001	2.2902	2.3063	1.0999	1.0999	2.3021	3.3560
C4	2.3118	2.3140	1.5001		1.3481	3.3744	2.1833	2.1833	1.0823	2.1942
C5	1.4283	2.1804	2.2902	1.3481		3.2277	3.0635	3.0635	2.1852	1.0835
H6	2.0833	1.0878	2.3063	3.3744	3.2277		2.7079	2.7079	4.4075	4.1782
H7	3.0917	2.1682	1.0999	2.1833	3.0635	2.7079		1.7587	2.7357	4.0838
H8	3.0917	2.1682	1.0999	2.1833	3.0635	2.7079	1.7587		2.7357	4.0838
H9	3.3597	3.3713	2.3021	1.0823	2.1852	4.4075	2.7357	2.7357		2.6867
H10	2.1678	3.1860	3.3560	2.1942	1.0835	4.1782	4.0838	4.0838	2.6867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	113.213	N1	C2	H6	122.373
N1	C5	C4	112.366	N1	C5	H10	118.871
C2	N1	C5	106.856	C2	C3	C4	100.383
C2	C3	H7	111.674	C2	C3	H8	111.674
C3	C2	H6	124.414	C3	C4	C5	107.182
C3	C4	H9	125.219	C4	C3	H7	113.281
C4	C3	H8	113.281	C4	C5	H10	128.763
C5	C4	H9	127.598	H7	C3	H8	106.639

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.830
2	C	0.128
3	C	-0.034
4	C	-0.039
5	C	0.122
6	H	0.127
7	H	0.138
8	H	0.138
9	H	0.126
10	H	0.123

	x	y	z	Total
	-2.500	-0.414	0.000	2.534
CHELPG
AIM
ESP

	x	y	z
x	9.241	-0.064	0.000
y	-0.064	9.040	0.000
z	0.000	0.000	5.729

<r²>	87.704
(<r²>)^1/2	9.365

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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