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	hartrees
Energy at 0K	-247.870147
Energy at 298.15K	-247.878486
Nuclear repulsion energy	224.937338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3420	3114	0.95
2	A	3411	3106	6.53
3	A	3397	3094	4.25
4	A	3385	3083	3.25
5	A	3278	2985	18.87
6	A	3249	2959	29.07
7	A	3178	2894	76.40
8	A	1687	1536	0.24
9	A	1668	1519	68.79
10	A	1614	1470	7.11
11	A	1589	1447	11.03
12	A	1563	1423	24.18
13	A	1529	1392	6.59
14	A	1500	1366	0.00
15	A	1419	1292	65.11
16	A	1399	1274	0.28
17	A	1232	1122	4.28
18	A	1185	1079	39.72
19	A	1185	1079	7.33
20	A	1141	1039	6.42
21	A	1124	1023	0.32
22	A	1050	956	13.37
23	A	971	884	0.00
24	A	951	866	0.80
25	A	950	865	4.65
26	A	811	739	137.85
27	A	797	725	0.10
28	A	715	651	5.79
29	A	669	609	0.01
30	A	655	596	17.01
31	A	383	349	0.61
32	A	190	173	3.69
33	A	89	81	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	2.063	-0.000	0.030
H2	2.453	-0.881	-0.474
H3	2.453	0.882	-0.472
H4	2.411	-0.001	1.063
C5	-1.481	0.713	0.017
H6	-2.338	1.365	0.028
C7	-1.481	-0.713	0.017
H8	-2.338	-1.365	0.028
C9	-0.174	-1.108	-0.016
H10	0.253	-2.096	-0.026
C11	-0.174	1.108	-0.016
H12	0.253	2.096	-0.026
N13	0.620	0.000	-0.045

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0872	1.0872	1.0907	3.6144	4.6069	3.6144	4.6069	2.4966	2.7693	2.4966	2.7694	1.4449
H2	1.0872		1.7631	1.7718	4.2727	5.3145	3.9678	4.8410	2.6764	2.5527	3.3268	3.7282	2.0788
H3	1.0872	1.7631		1.7718	3.9673	4.8404	4.2728	5.3147	3.3272	3.7289	2.6757	2.5514	2.0787
H4	1.0907	1.7718	1.7718		4.0925	5.0481	4.0920	5.0473	3.0118	3.1982	3.0128	3.2001	2.1061
C5	3.6144	4.2727	3.9673	4.0925		1.0764	1.4265	2.2476	2.2419	3.3010	1.3654	2.2177	2.2190
H6	4.6069	5.3145	4.8404	5.0481	1.0764		2.2476	2.7292	3.2859	4.3228	2.1791	2.6922	3.2577
C7	3.6144	3.9678	4.2728	4.0920	1.4265	2.2476		1.0764	1.3654	2.2177	2.2418	3.3010	2.2190
H8	4.6069	4.8410	5.3147	5.0473	2.2476	2.7292	1.0764		2.1791	2.6922	3.2859	4.3228	3.2577
C9	2.4966	2.6764	3.3272	3.0118	2.2419	3.2859	1.3654	2.1791		1.0758	2.2163	3.2321	1.3634
H10	2.7693	2.5527	3.7289	3.1982	3.3010	4.3228	2.2177	2.6922	1.0758		3.2321	4.1911	2.1275
C11	2.4966	3.3268	2.6757	3.0128	1.3654	2.1791	2.2418	3.2859	2.2163	3.2321		1.0758	1.3634
H12	2.7694	3.7282	2.5514	3.2001	2.2177	2.6922	3.3010	4.3228	3.2321	4.1911	1.0758		2.1275
N13	1.4449	2.0788	2.0787	2.1061	2.2190	3.2577	2.2190	3.2577	1.3634	2.1275	1.3634	2.1275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.471	C1	N13	C11	125.474
H2	C1	H3	108.357	H2	C1	H4	108.880
H2	C1	N13	109.555	H3	C1	H4	108.878
H3	C1	N13	109.549	H4	C1	N13	111.560
C5	C7	H8	127.239	C5	C7	C9	106.812
C5	C11	H12	130.208	C5	C11	N13	108.817
H6	C5	C7	127.239	H6	C5	C11	125.946
C7	C5	C11	106.812	C7	C9	H10	130.208
C7	C9	N13	108.817	H8	C7	C9	125.946
C9	N13	C11	108.739	H10	C9	N13	120.974
H12	C11	N13	120.974

All results from a given calculation for C₅H₇N (1H-Pyrrole, 1-methyl-)

using model chemistry: HF/aug-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	C	0.849
2	H	-0.178
3	H	-0.178
4	H	-0.055
5	C	0.357
6	H	-0.336
7	C	0.357
8	H	-0.336
9	C	0.468
10	H	-0.445
11	C	0.468
12	H	-0.445
13	N	-0.527

	x	y	z	Total
	2.182	0.000	0.016	2.182
CHELPG
AIM
ESP

<r²>	142.599
(<r²>)^1/2	11.941

All results from a given calculation for C5H7N (1H-Pyrrole, 1-methyl-)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₇N (1H-Pyrrole, 1-methyl-)