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	hartrees
Energy at 0K	-210.073738
Energy at 298.15K	-210.079678
HF Energy	-210.073738
Nuclear repulsion energy	158.204203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3146	10.57
2	A'	3166	3120	6.19
3	A'	3122	3077	14.61
4	A'	2976	2934	4.76
5	A'	1575	1552	14.01
6	A'	1514	1492	6.87
7	A'	1372	1352	20.04
8	A'	1318	1299	19.27
9	A'	1270	1251	2.69
10	A'	1229	1211	11.97
11	A'	1112	1096	4.55
12	A'	997	983	6.07
13	A'	945	931	16.23
14	A'	920	907	10.60
15	A'	843	831	1.22
16	A'	831	819	1.96
17	A"	3007	2964	3.61
18	A"	1092	1077	0.00
19	A"	926	913	11.56
20	A"	901	888	7.74
21	A"	748	737	0.09
22	A"	689	679	38.08
23	A"	523	515	12.09
24	A"	333	328	3.76

Atom	x (Å)	y (Å)	z (Å)
N1	1.139	0.553	0.000
C2	0.000	1.166	0.000
C3	-1.182	0.231	0.000
C4	-0.484	-1.098	0.000
C5	0.841	-0.846	0.000
H6	-0.066	2.253	0.000
H7	-1.823	0.386	0.881
H8	-1.823	0.386	-0.881
H9	-0.975	-2.064	0.000
H10	1.664	-1.552	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.2933	2.3425	2.3153	1.4307	2.0835	3.0943	3.0943	3.3642	2.1694
C2	1.2933		1.5070	2.3159	2.1812	1.0886	2.1700	2.1700	3.3742	3.1871
C3	2.3425	1.5070		1.5014	2.2915	2.3092	1.1007	1.1007	2.3041	3.3583
C4	2.3153	2.3159	1.5014		1.3487	3.3773	2.1842	2.1842	1.0833	2.1958
C5	1.4307	2.1812	2.2915	1.3487		3.2291	3.0640	3.0640	2.1867	1.0844
H6	2.0835	1.0886	2.3092	3.3773	3.2291		2.7110	2.7110	4.4115	4.1797
H7	3.0943	2.1700	1.1007	2.1842	3.0640	2.7110		1.7627	2.7374	4.0853
H8	3.0943	2.1700	1.1007	2.1842	3.0640	2.7110	1.7627		2.7374	4.0853
H9	3.3642	3.3742	2.3041	1.0833	2.1867	4.4115	2.7374	2.7374		2.6891
H10	2.1694	3.1871	3.3583	2.1958	1.0844	4.1797	4.0853	4.0853	2.6891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	113.331	N1	C2	H6	121.789
N1	C5	C4	112.793	N1	C5	H10	118.565
C2	N1	C5	106.290	C2	C3	C4	100.678
C2	C3	H7	111.691	C2	C3	H8	111.691
C3	C2	H6	124.880	C3	C4	C5	106.908
C3	C4	H9	125.335	C4	C3	H7	113.256
C4	C3	H8	113.256	C4	C5	H10	128.642
C5	C4	H9	127.757	H7	C3	H8	106.391

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

using model chemistry: B97D3/TZVP

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	-0.071
2	C	-0.089
3	C	-0.189
4	C	-0.092
5	C	-0.155
6	H	0.109
7	H	0.138
8	H	0.138
9	H	0.119
10	H	0.092

	x	y	z	Total
	-2.505	-0.429	0.000	2.542
CHELPG
AIM
ESP

	x	y	z
x	8.772	-0.164	0.000
y	-0.164	8.517	0.000
z	0.000	0.000	4.986

<r²>	87.750
(<r²>)^1/2	9.367

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

using model chemistry: B97D3/TZVP

States and conformations

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