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	hartrees
Energy at 0K	-41.057949
Energy at 298.15K	-41.066320
Nuclear repulsion energy	116.786449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3478	3135	4.05
2	A	3463	3121	31.05
3	A	3446	3106	11.95
4	A	3431	3093	1.39
5	A	3334	3005	41.10
6	A	3307	2981	66.35
7	A	3223	2905	98.76
8	A	1685	1519	1.63
9	A	1670	1505	65.09
10	A	1654	1491	7.67
11	A	1636	1474	13.55
12	A	1592	1435	30.39
13	A	1549	1396	1.97
14	A	1502	1354	0.26
15	A	1417	1277	0.26
16	A	1414	1275	91.09
17	A	1257	1133	4.25
18	A	1211	1092	12.65
19	A	1205	1086	41.06
20	A	1147	1034	8.79
21	A	1145	1032	3.56
22	A	1049	945	0.01
23	A	1045	942	14.84
24	A	1005	906	0.14
25	A	957	863	0.35
26	A	862	777	189.66
27	A	860	775	0.05
28	A	709	639	5.06
29	A	673	607	0.00
30	A	666	601	26.09
31	A	380	342	0.91
32	A	215	193	7.44
33	A	68	62	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.053	-0.000	0.018
H2	-2.434	0.881	-0.489
H3	-2.434	-0.881	-0.490
H4	-2.416	-0.000	1.045
C5	1.544	-0.722	0.011
H6	2.399	-1.367	0.018
C7	1.544	0.722	0.011
H8	2.399	1.367	0.018
C9	0.215	1.126	-0.011
H10	-0.208	2.112	-0.019
C11	0.215	-1.126	-0.011
H12	-0.208	-2.112	-0.019
N13	-0.591	0.000	-0.028

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	C11	H12	N13
C1		1.0860	1.0860	1.0890	3.6682	4.6576	3.6682	4.6576	2.5319	2.8040	2.5319	2.8040	1.4628
H2	1.0860		1.7620	1.7698	4.3173	5.3548	4.0118	4.8841	2.7026	2.5861	3.3573	3.7590	2.0942
H3	1.0860	1.7620		1.7698	4.0119	4.8842	4.3173	5.3547	3.3572	3.7589	2.7027	2.5863	2.0942
H4	1.0890	1.7698	1.7698		4.1553	5.1097	4.1554	5.1098	3.0499	3.2349	3.0497	3.2345	2.1172
C5	3.6682	4.3173	4.0119	4.1553		1.0720	1.4436	2.2577	2.2758	3.3314	1.3890	2.2364	2.2535
H6	4.6576	5.3548	4.8842	5.1097	1.0720		2.2577	2.7346	3.3149	4.3480	2.1982	2.7122	3.2884
C7	3.6682	4.0118	4.3173	4.1554	1.4436	2.2577		1.0720	1.3890	2.2364	2.2758	3.3314	2.2535
H8	4.6576	4.8841	5.3547	5.1098	2.2577	2.7346	1.0720		2.1982	2.7122	3.3149	4.3480	3.2884
C9	2.5319	2.7026	3.3572	3.0499	2.2758	3.3149	1.3890	2.1982		1.0729	2.2514	3.2648	1.3844
H10	2.8040	2.5861	3.7589	3.2349	3.3314	4.3480	2.2364	2.7122	1.0729		3.2648	4.2232	2.1460
C11	2.5319	3.3573	2.7027	3.0497	1.3890	2.1982	2.2758	3.3149	2.2514	3.2648		1.0729	1.3844
H12	2.8040	3.7590	2.5863	3.2345	2.2364	2.7122	3.3314	4.3480	3.2648	4.2232	1.0729		2.1460
N13	1.4628	2.0942	2.0942	2.1172	2.2535	3.2884	2.2535	3.2884	1.3844	2.1460	1.3844	2.1460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N13	C9	125.538	C1	N13	C11	125.537
H2	C1	H3	108.436	H2	C1	H4	108.921
H2	C1	N13	109.610	H3	C1	H4	108.921
H3	C1	N13	109.612	H4	C1	N13	111.288
C5	C7	H8	127.021	C5	C7	C9	106.903
C5	C11	H12	130.136	C5	C11	N13	108.693
H6	C5	C7	127.021	H6	C5	C11	126.074
C7	C5	C11	106.903	C7	C9	H10	130.136
C7	C9	N13	108.693	H8	C7	C9	126.074
C9	N13	C11	108.806	H10	C9	N13	121.171
H12	C11	N13	121.170

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

using model chemistry: HF/CEP-31G

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	-0.279
2	H	0.162
3	H	0.162
4	H	0.153
5	C	-0.215
6	H	0.283
7	C	-0.215
8	H	0.283
9	C	-0.414
10	H	0.247
11	C	-0.414
12	H	0.247
13	N	0.000

	x	y	z	Total
	-2.368	0.000	0.022	2.368
CHELPG
AIM
ESP

	x	y	z
x	10.047	0.000	-0.045
y	0.000	8.529	0.000
z	-0.045	0.000	4.589

<r²>	119.537
(<r²>)^1/2	10.933

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

using model chemistry: HF/CEP-31G

States and conformations

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