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	hartrees
Energy at 0K	-210.113594
Energy at 298.15K	-210.119730
HF Energy	-210.113594
Nuclear repulsion energy	161.082677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3736	3559	74.63
2	A₁	3316	3159	0.13
3	A₁	3286	3130	4.04
4	A₁	1531	1458	13.76
5	A₁	1450	1381	3.28
6	A₁	1193	1137	3.05
7	A₁	1109	1056	14.06
8	A₁	1044	994	30.07
9	A₁	902	859	0.31
10	A₂	907	864	0.00
11	A₂	701	668	0.00
12	A₂	631	601	0.00
13	B₁	855	815	4.33
14	B₁	740	705	176.59
15	B₁	642	612	0.03
16	B₁	506	482	91.45
17	B₂	3312	3155	3.05
18	B₂	3273	3118	4.03
19	B₂	1603	1527	2.02
20	B₂	1493	1422	7.97
21	B₂	1321	1258	2.47
22	B₂	1181	1125	3.87
23	B₂	1078	1027	29.64
24	B₂	880	838	2.02

Atom	y (Å)	z (Å)
N1	0.000	1.119
H2	0.000	2.124
C3	1.122	0.332
C4	-1.122	0.332
C5	0.711	-0.981
C6	-0.711	-0.981
H7	2.109	0.768
H8	-2.109	0.768
H9	1.360	-1.845
H10	-1.360	-1.845

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0054	1.3704	1.3704	2.2170	2.2170	2.1380	2.1380	3.2609	3.2609
H2	1.0054		2.1145	2.1145	3.1857	3.1857	2.5074	2.5074	4.1957	4.1957
C3	1.3704	2.1145		2.2439	1.3758	2.2546	1.0791	3.2602	2.1898	3.3013
C4	1.3704	2.1145	2.2439		2.2546	1.3758	3.2602	1.0791	3.3013	2.1898
C5	2.2170	3.1857	1.3758	2.2546		1.4218	2.2392	3.3183	1.0805	2.2438
C6	2.2170	3.1857	2.2546	1.3758	1.4218		3.3183	2.2392	2.2438	1.0805
H7	2.1380	2.5074	1.0791	3.2602	2.2392	3.3183		4.2180	2.7181	4.3429
H8	2.1380	2.5074	3.2602	1.0791	3.3183	2.2392	4.2180		4.3429	2.7181
H9	3.2609	4.1957	2.1898	3.3013	1.0805	2.2438	2.7181	4.3429		2.7200
H10	3.2609	4.1957	3.3013	2.1898	2.2438	1.0805	4.3429	2.7181	2.7200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.664	N1	C3	H7	121.115
N1	C4	C6	107.664	N1	C4	H8	121.115
H2	N1	C3	125.047	H2	N1	C4	125.047
C3	N1	C4	109.907	C3	C5	C6	107.382
C3	C5	H9	125.695	C4	C6	C5	107.382
C4	C6	H10	125.695	C5	C3	H7	131.220
C5	C6	H10	126.922	C6	C4	H8	131.220
C6	C5	H9	126.922

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.291
2	H	0.319
3	C	-0.224
4	C	-0.224
5	C	-0.103
6	C	-0.103
7	H	0.161
8	H	0.161
9	H	0.152
10	H	0.152

<r²>	85.563
(<r²>)^1/2	9.250

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)