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	hartrees
Energy at 0K	-210.188171
Energy at 298.15K
HF Energy	-210.188171
Nuclear repulsion energy	160.571093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3686	3548	67.32
2	A₁	3281	3158	0.01
3	A₁	3259	3138	3.95
4	A₁	1504	1448	12.27
5	A₁	1428	1374	3.37
6	A₁	1173	1130	2.35
7	A₁	1096	1056	8.51
8	A₁	1038	999	34.22
9	A₁	897	863	0.42
10	A₂	883	850	0.00
11	A₂	687	661	0.00
12	A₂	624	601	0.00
13	B₁	833	802	1.54
14	B₁	729	702	179.58
15	B₁	635	611	0.15
16	B₁	483	465	80.21
17	B₂	3276	3153	3.33
18	B₂	3248	3127	3.24
19	B₂	1580	1521	1.82
20	B₂	1458	1404	8.13
21	B₂	1314	1265	1.38
22	B₂	1163	1120	2.53
23	B₂	1071	1031	29.80
24	B₂	875	842	1.94

Atom	y (Å)	z (Å)
N1	0.000	1.124
H2	0.000	2.131
C3	1.127	0.332
C4	-1.127	0.332
C5	0.713	-0.985
C6	-0.713	-0.985
H7	2.115	0.767
H8	-2.115	0.767
H9	1.362	-1.850
H10	-1.362	-1.850

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0075	1.3766	1.3766	2.2259	2.2259	2.1453	2.1453	3.2704	3.2704
H2	1.0075		2.1223	2.1223	3.1966	3.1966	2.5173	2.5173	4.2073	4.2073
C3	1.3766	2.1223		2.2531	1.3807	2.2628	1.0799	3.2708	2.1948	3.3098
C4	1.3766	2.1223	2.2531		2.2628	1.3807	3.2708	1.0799	3.3098	2.1948
C5	2.2259	3.1966	1.3807	2.2628		1.4265	2.2436	3.3270	1.0811	2.2483
C6	2.2259	3.1966	2.2628	1.3807	1.4265		3.3270	2.2436	2.2483	1.0811
H7	2.1453	2.5173	1.0799	3.2708	2.2436	3.3270		4.2307	2.7225	4.3517
H8	2.1453	2.5173	3.2708	1.0799	3.3270	2.2436	4.2307		4.3517	2.7225
H9	3.2704	4.2073	2.1948	3.3098	1.0811	2.2483	2.7225	4.3517		2.7242
H10	3.2704	4.2073	3.3098	2.1948	2.2483	1.0811	4.3517	2.7225	2.7242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.662	N1	C3	H7	121.218
N1	C4	C6	107.662	N1	C4	H8	121.218
H2	N1	C3	125.079	H2	N1	C4	125.079
C3	N1	C4	109.842	C3	C5	C6	107.417
C3	C5	H9	125.701	C4	C6	C5	107.417
C4	C6	H10	125.701	C5	C3	H7	131.119
C5	C6	H10	126.882	C6	C4	H8	131.119
C6	C5	H9	126.882

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.279
2	H	0.295
3	C	-0.202
4	C	-0.202
5	C	-0.059
6	C	-0.059
7	H	0.132
8	H	0.132
9	H	0.121
10	H	0.121

<r²>	86.264
(<r²>)^1/2	9.288

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)