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	hartrees
Energy at 0K	-210.019667
Energy at 298.15K	-210.025585
HF Energy	-210.019667
Nuclear repulsion energy	157.716593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3148	13.38
2	A'	3178	3123	6.77
3	A'	3141	3087	15.38
4	A'	2982	2931	5.76
5	A'	1580	1553	16.08
6	A'	1519	1493	8.18
7	A'	1374	1351	19.11
8	A'	1321	1299	17.53
9	A'	1269	1247	3.49
10	A'	1232	1210	10.40
11	A'	1111	1092	5.16
12	A'	1009	991	5.67
13	A'	947	931	18.22
14	A'	922	906	8.62
15	A'	837	822	0.92
16	A'	827	813	2.27
17	A"	3018	2966	3.58
18	A"	1087	1069	0.01
19	A"	921	905	12.29
20	A"	904	889	10.05
21	A"	739	726	0.01
22	A"	685	673	41.92
23	A"	520	511	13.48
24	A"	335	330	3.56

Atom	x (Å)	y (Å)	z (Å)
N1	1.145	0.552	0.000
C2	0.000	1.169	0.000
C3	-1.185	0.233	0.000
C4	-0.489	-1.101	0.000
C5	0.844	-0.848	0.000
H6	-0.065	2.258	0.000
H7	-1.828	0.390	0.883
H8	-1.828	0.390	-0.883
H9	-0.981	-2.069	0.000
H10	1.668	-1.556	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.3003	2.3515	2.3236	1.4318	2.0910	3.1050	3.1050	3.3745	2.1722
C2	1.3003		1.5103	2.3219	2.1863	1.0907	2.1745	2.1745	3.3833	3.1953
C3	2.3515	1.5103		1.5046	2.2988	2.3144	1.1035	1.1035	2.3107	3.3678
C4	2.3236	2.3219	1.5046		1.3562	3.3854	2.1897	2.1897	1.0860	2.2044
C5	1.4318	2.1863	2.2988	1.3562		3.2358	3.0738	3.0738	2.1957	1.0869
H6	2.0910	1.0907	2.3144	3.3854	3.2358		2.7166	2.7166	4.4227	4.1892
H7	3.1050	2.1745	1.1035	2.1897	3.0738	2.7166		1.7667	2.7459	4.0972
H8	3.1050	2.1745	1.1035	2.1897	3.0738	2.7166	1.7667		2.7459	4.0972
H9	3.3745	3.3833	2.3107	1.0860	2.1957	4.4227	2.7459	2.7459		2.6985
H10	2.1722	3.1953	3.3678	2.2044	1.0869	4.1892	4.0972	4.0972	2.6985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	113.350	N1	C2	H6	122.272
N1	C5	C4	112.474	N1	C5	H10	118.762
C2	N1	C5	106.678	C2	C3	C4	100.366
C2	C3	H7	111.667	C2	C3	H8	111.667
C3	C2	H6	124.378	C3	C4	C5	107.131
C3	C4	H9	125.253	C4	C3	H7	113.260
C4	C3	H8	113.260	C4	C5	H10	128.764
C5	C4	H9	127.615	H7	C3	H8	106.705

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

using model chemistry: B97D3/6-31+G**

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	-0.158
2	C	-0.040
3	C	-0.425
4	C	0.053
5	C	-0.229
6	H	0.143
7	H	0.186
8	H	0.186
9	H	0.145
10	H	0.139

	x	y	z	Total
	-2.607	-0.434	0.000	2.643
CHELPG
AIM
ESP

	x	y	z
x	9.117	-0.045	0.000
y	-0.045	8.707	0.000
z	0.000	0.000	5.321

<r²>	88.306
(<r²>)^1/2	9.397

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

using model chemistry: B97D3/6-31+G**

States and conformations

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