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	hartrees
Energy at 0K	-210.080594
Energy at 298.15K	-210.086551
HF Energy	-210.080594
Nuclear repulsion energy	158.362501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3139	11.02
2	A'	3161	3113	6.18
3	A'	3118	3071	14.29
4	A'	2973	2927	5.46
5	A'	1572	1548	14.56
6	A'	1511	1487	6.32
7	A'	1366	1346	19.81
8	A'	1316	1296	18.20
9	A'	1265	1246	3.15
10	A'	1227	1209	11.49
11	A'	1107	1090	3.66
12	A'	1002	987	5.12
13	A'	944	929	16.41
14	A'	921	907	9.95
15	A'	841	829	0.99
16	A'	829	816	2.08
17	A"	3001	2955	3.11
18	A"	1092	1076	0.00
19	A"	931	917	4.31
20	A"	911	898	16.56
21	A"	745	734	0.09
22	A"	688	678	36.01
23	A"	526	518	12.55
24	A"	339	333	2.35

Atom	x (Å)	y (Å)	z (Å)
N1	1.137	0.551	0.000
C2	0.000	1.166	0.000
C3	-1.179	0.232	0.000
C4	-0.484	-1.096	0.000
C5	0.840	-0.846	0.000
H6	-0.066	2.251	0.000
H7	-1.821	0.387	0.879
H8	-1.821	0.387	-0.879
H9	-0.975	-2.061	0.000
H10	1.662	-1.553	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.2928	2.3388	2.3118	1.4289	2.0831	3.0910	3.0910	3.3595	2.1685
C2	1.2928		1.5044	2.3135	2.1806	1.0875	2.1672	2.1672	3.3706	3.1863
C3	2.3388	1.5044		1.4994	2.2897	2.3058	1.0997	1.0997	2.3016	3.3553
C4	2.3118	2.3135	1.4994		1.3479	3.3737	2.1824	2.1824	1.0821	2.1938
C5	1.4289	2.1806	2.2897	1.3479		3.2277	3.0627	3.0627	2.1844	1.0834
H6	2.0831	1.0875	2.3058	3.3737	3.2277		2.7070	2.7070	4.4067	4.1783
H7	3.0910	2.1672	1.0997	2.1824	3.0627	2.7070		1.7586	2.7351	4.0828
H8	3.0910	2.1672	1.0997	2.1824	3.0627	2.7070	1.7586		2.7351	4.0828
H9	3.3595	3.3706	2.3016	1.0821	2.1844	4.4067	2.7351	2.7351		2.6857
H10	2.1685	3.1863	3.3553	2.1938	1.0834	4.1783	4.0828	4.0828	2.6857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	113.248	N1	C2	H6	121.884
N1	C5	C4	112.687	N1	C5	H10	118.704
C2	N1	C5	106.386	C2	C3	C4	100.739
C2	C3	H7	111.717	C2	C3	H8	111.717
C3	C2	H6	124.867	C3	C4	C5	106.939
C3	C4	H9	125.364	C4	C3	H7	113.314
C4	C3	H8	113.314	C4	C5	H10	128.609
C5	C4	H9	127.697	H7	C3	H8	106.183

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.256
2	C	-0.445
3	C	0.145
4	C	-0.396
5	C	-0.378
6	H	0.386
7	H	0.148
8	H	0.148
9	H	0.224
10	H	0.424

	x	y	z	Total
	-2.490	-0.412	0.000	2.523
CHELPG
AIM
ESP

	x	y	z
x	9.326	-0.068	0.000
y	-0.068	9.156	0.000
z	0.000	0.000	5.762

<r²>	87.687
(<r²>)^1/2	9.364

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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