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	hartrees
Energy at 0K	-209.955050
Energy at 298.15K	-209.960966
HF Energy	-209.955050
Nuclear repulsion energy	158.321399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3135	7.35
2	A'	3146	3108	5.41
3	A'	3105	3067	10.63
4	A'	2958	2922	2.06
5	A'	1570	1551	14.87
6	A'	1508	1490	6.26
7	A'	1340	1324	16.18
8	A'	1308	1292	26.26
9	A'	1254	1239	4.19
10	A'	1214	1200	10.90
11	A'	1098	1085	4.48
12	A'	1012	999	3.64
13	A'	944	932	21.65
14	A'	923	912	6.91
15	A'	833	823	0.78
16	A'	819	809	3.41
17	A"	2987	2951	0.82
18	A"	1072	1059	0.00
19	A"	925	914	1.76
20	A"	901	890	19.15
21	A"	743	734	0.42
22	A"	685	677	34.09
23	A"	523	516	11.37
24	A"	335	330	3.49

Atom	x (Å)	y (Å)	z (Å)
N1	1.136	0.555	0.000
C2	0.000	1.164	0.000
C3	-1.185	0.230	0.000
C4	-0.480	-1.097	0.000
C5	0.844	-0.845	0.000
H6	-0.075	2.255	0.000
H7	-1.825	0.384	0.884
H8	-1.825	0.384	-0.884
H9	-0.970	-2.067	0.000
H10	1.671	-1.552	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.2887	2.3428	2.3107	1.4294	2.0869	3.0949	3.0949	3.3628	2.1741
C2	1.2887		1.5084	2.3116	2.1788	1.0932	2.1730	2.1730	3.3736	3.1891
C3	2.3428	1.5084		1.5028	2.2960	2.3085	1.1025	1.1025	2.3074	3.3662
C4	2.3107	2.3116	1.5028		1.3481	3.3762	2.1875	2.1875	1.0867	2.1985
C5	1.4294	2.1788	2.2960	1.3481		3.2327	3.0688	3.0688	2.1877	1.0882
H6	2.0869	1.0932	2.3085	3.3762	3.2327		2.7101	2.7101	4.4135	4.1882
H7	3.0949	2.1730	1.1025	2.1875	3.0688	2.7101		1.7676	2.7424	4.0932
H8	3.0949	2.1730	1.1025	2.1875	3.0688	2.7101	1.7676		2.7424	4.0932
H9	3.3628	3.3736	2.3074	1.0867	2.1877	4.4135	2.7424	2.7424		2.6905
H10	2.1741	3.1891	3.3662	2.1985	1.0882	4.1882	4.0932	4.0932	2.6905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	113.541	N1	C2	H6	122.151
N1	C5	C4	112.560	N1	C5	H10	118.810
C2	N1	C5	106.450	C2	C3	C4	100.288
C2	C3	H7	111.729	C2	C3	H8	111.729
C3	C2	H6	124.308	C3	C4	C5	107.160
C3	C4	H9	125.241	C4	C3	H7	113.307
C4	C3	H8	113.307	C4	C5	H10	128.630
C5	C4	H9	127.599	H7	C3	H8	106.580

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.170
2	C	-0.061
3	C	-0.027
4	C	-0.158
5	C	-0.065
6	H	0.102
7	H	0.083
8	H	0.083
9	H	0.107
10	H	0.106

	x	y	z	Total
	-2.464	-0.401	0.000	2.496
CHELPG
AIM
ESP

<r²>	87.667
(<r²>)^1/2	9.363

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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