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	hartrees
Energy at 0K	-210.160485
Energy at 298.15K	-210.166598
HF Energy	-210.160485
Nuclear repulsion energy	158.621805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3127	8.07
2	A'	3217	3105	5.08
3	A'	3165	3054	26.04
4	A'	3026	2920	7.16
5	A'	1656	1598	8.58
6	A'	1548	1494	11.42
7	A'	1408	1359	13.90
8	A'	1373	1325	16.46
9	A'	1316	1270	0.19
10	A'	1260	1216	0.17
11	A'	1121	1082	5.58
12	A'	1006	971	17.74
13	A'	980	945	18.15
14	A'	934	901	2.76
15	A'	857	827	10.54
16	A'	835	806	5.55
17	A"	3052	2945	4.86
18	A"	1160	1120	0.37
19	A"	997	962	8.15
20	A"	947	914	4.96
21	A"	914	882	6.43
22	A"	711	686	24.71
23	A"	553	534	2.77
24	A"	367	354	14.78

Atom	x (Å)	y (Å)	z (Å)
N1	1.200	0.337	0.000
C2	0.000	1.172	0.000
C3	-1.174	0.237	0.000
C4	-0.683	-1.014	0.000
C5	0.780	-0.880	0.000
H6	0.014	1.834	0.877
H7	0.014	1.834	-0.877
H8	-2.211	0.543	0.000
H9	-1.231	-1.947	0.000
H10	1.477	-1.714	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.4613	2.3753	2.3172	1.2873	2.1011	2.1011	3.4169	3.3354	2.0702
C2	1.4613		1.5005	2.2901	2.1947	1.0990	1.0990	2.2988	3.3527	3.2421
C3	2.3753	1.5005		1.3437	2.2500	2.1751	2.1751	1.0817	2.1842	3.2914
C4	2.3172	2.2901	1.3437		1.4688	3.0606	3.0606	2.1817	1.0818	2.2707
C5	1.2873	2.1947	2.2500	1.4688		2.9530	2.9530	3.3120	2.2765	1.0876
H6	2.1011	1.0990	2.1751	3.0606	2.9530		1.7536	2.7181	4.0761	3.9370
H7	2.1011	1.0990	2.1751	3.0606	2.9530	1.7536		2.7181	4.0761	3.9370
H8	3.4169	2.2988	1.0817	2.1817	3.3120	2.7181	2.7181		2.6755	4.3242
H9	3.3354	3.3527	2.1842	1.0818	2.2765	4.0761	4.0761	2.6755		2.7184
H10	2.0702	3.2421	3.2914	2.2707	1.0876	3.9370	3.9370	4.3242	2.7184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.631	N1	C2	H6	109.490
N1	C2	H7	109.490	N1	C5	C4	114.280
N1	C5	H10	121.081	C2	N1	C5	105.796
C2	C3	C4	107.121	C2	C3	H8	125.020
C3	C2	H6	112.684	C3	C2	H7	112.684
C3	C4	C5	106.172	C3	C4	H9	128.123
C4	C3	H8	127.859	C4	C5	H10	124.639
C5	C4	H9	125.705	H6	C2	H7	105.847

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

using model chemistry: B3LYP/6-31G(2df,p)

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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