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	hartrees
Energy at 0K	-210.123717
Energy at 298.15K	-210.129853
HF Energy	-210.123717
Nuclear repulsion energy	159.091708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3114	6.76
2	A'	3231	3090	4.65
3	A'	3189	3051	24.35
4	A'	3055	2922	6.00
5	A'	1688	1615	9.76
6	A'	1584	1515	12.64
7	A'	1412	1350	19.51
8	A'	1383	1323	20.51
9	A'	1328	1270	0.19
10	A'	1278	1222	0.12
11	A'	1123	1074	5.67
12	A'	1015	971	35.90
13	A'	1002	959	5.22
14	A'	946	905	3.57
15	A'	865	827	10.77
16	A'	844	808	5.83
17	A"	3090	2955	5.01
18	A"	1178	1127	0.40
19	A"	1009	965	10.86
20	A"	957	916	6.81
21	A"	919	879	11.09
22	A"	704	673	39.96
23	A"	558	534	2.92
24	A"	355	339	17.51

Atom	x (Å)	y (Å)	z (Å)
N1	1.149	0.431	0.000
C2	0.000	1.119	0.000
C3	-1.197	0.218	0.000
C4	-0.591	-1.056	0.000
C5	0.777	-0.871	0.000
H6	-0.095	1.776	0.873
H7	-0.095	1.776	-0.873
H8	-2.215	0.587	0.000
H9	-1.121	-1.994	0.000
H10	1.549	-1.624	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.3394	2.3559	2.2885	1.3546	2.0291	2.0291	3.3680	3.3214	2.0933
C2	1.3394		1.4985	2.2539	2.1368	1.0959	1.0959	2.2784	3.3087	3.1501
C3	2.3559	1.4985		1.4109	2.2543	2.0979	2.0979	1.0829	2.2131	3.3064
C4	2.2885	2.2539	1.4109		1.3796	3.0038	3.0038	2.3104	1.0773	2.2135
C5	1.3546	2.1368	2.2543	1.3796		2.9201	2.9201	3.3283	2.2044	1.0782
H6	2.0291	1.0959	2.0979	3.0038	2.9201		1.7450	2.5824	4.0025	3.8754
H7	2.0291	1.0959	2.0979	3.0038	2.9201	1.7450		2.5824	4.0025	3.8754
H8	3.3680	2.2784	1.0829	2.3104	3.3283	2.5824	2.5824		2.8031	4.3652
H9	3.3214	3.3087	2.2131	1.0773	2.2044	4.0025	4.0025	2.8031		2.6950
H10	2.0933	3.1501	3.3064	2.2135	1.0782	3.8754	3.8754	4.3652	2.6950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	112.103	N1	C2	H6	112.474
N1	C2	H7	112.474	N1	C5	C4	113.648
N1	C5	H10	118.293	C2	N1	C5	104.959
C2	C3	C4	101.516	C2	C3	H8	123.113
C3	C2	H6	106.899	C3	C2	H7	106.899
C3	C4	C5	107.774	C3	C4	H9	125.066
C4	C3	H8	135.371	C4	C5	H10	128.059
C5	C4	H9	127.160	H6	C2	H7	105.535

All results from a given calculation for C₄H₅N (2H-pyrrole)

using model chemistry: wB97X-D/6-311G**

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	-0.284
2	C	-0.103
3	C	-0.163
4	C	-0.159
5	C	0.038
6	H	0.156
7	H	0.156
8	H	0.124
9	H	0.114
10	H	0.121

	x	y	z	Total
	-2.092	-0.349	0.000	2.121
CHELPG
AIM
ESP

	x	y	z
x	7.120	-0.353	0.000
y	-0.353	8.615	0.000
z	0.000	0.000	4.102

<r²>	86.667
(<r²>)^1/2	9.309

All results from a given calculation for C4H5N (2H-pyrrole)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₄H₅N (2H-pyrrole)