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	hartrees
Energy at 0K	-210.222972
Energy at 298.15K	-210.229041
HF Energy	-210.222972
Nuclear repulsion energy	159.025074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3134	7.25
2	A'	3216	3111	3.70
3	A'	3172	3069	10.51
4	A'	3021	2922	3.68
5	A'	1626	1573	18.19
6	A'	1561	1510	5.90
7	A'	1404	1359	19.66
8	A'	1355	1311	19.26
9	A'	1299	1257	4.08
10	A'	1266	1225	11.46
11	A'	1134	1097	3.33
12	A'	1022	988	6.47
13	A'	963	932	16.50
14	A'	939	908	9.62
15	A'	856	829	0.53
16	A'	844	816	2.83
17	A"	3045	2946	2.41
18	A"	1126	1089	0.00
19	A"	975	943	3.46
20	A"	946	916	17.21
21	A"	778	753	0.49
22	A"	714	691	35.78
23	A"	545	527	14.64
24	A"	355	343	2.00

Atom	x (Å)	y (Å)	z (Å)
N1	1.126	0.555	0.000
C2	0.000	1.162	0.000
C3	-1.181	0.229	0.000
C4	-0.474	-1.096	0.000
C5	0.840	-0.843	0.000
H6	-0.074	2.244	0.000
H7	-1.816	0.381	0.878
H8	-1.816	0.381	-0.878
H9	-0.956	-2.060	0.000
H10	1.661	-1.544	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.2797	2.3303	2.2992	1.4275	2.0717	3.0755	3.0755	3.3427	2.1659
C2	1.2797		1.5052	2.3073	2.1745	1.0841	2.1629	2.1629	3.3608	3.1752
C3	2.3303	1.5052		1.5017	2.2880	2.2991	1.0943	1.0943	2.2998	3.3495
C4	2.2992	2.3073	1.5017		1.3380	3.3636	2.1804	2.1804	1.0778	2.1813
C5	1.4275	2.1745	2.2880	1.3380		3.2196	3.0538	3.0538	2.1692	1.0790
H6	2.0717	1.0841	2.2991	3.3636	3.2196		2.6974	2.6974	4.3932	4.1659
H7	3.0755	2.1629	1.0943	2.1804	3.0538	2.6974		1.7563	2.7331	4.0701
H8	3.0755	2.1629	1.0943	2.1804	3.0538	2.6974	1.7563		2.7331	4.0701
H9	3.3427	3.3608	2.2998	1.0778	2.1692	4.3932	2.7331	2.7331		2.6674
H10	2.1659	3.1752	3.3495	2.1813	1.0790	4.1659	4.0701	4.0701	2.6674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	113.357	N1	C2	H6	122.213
N1	C5	C4	112.444	N1	C5	H10	118.899
C2	N1	C5	106.755	C2	C3	C4	100.228
C2	C3	H7	111.650	C2	C3	H8	111.650
C3	C2	H6	124.430	C3	C4	C5	107.216
C3	C4	H9	125.338	C4	C3	H7	113.328
C4	C3	H8	113.328	C4	C5	H10	128.657
C5	C4	H9	127.447	H7	C3	H8	106.734

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

using model chemistry: B3LYP/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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All results from a given calculation for C4H5N (3H-pyrrole)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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