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	hartrees
Energy at 0K	-250.696699
Energy at 298.15K	-250.706164
Nuclear repulsion energy	210.236098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	2987	35.23
2	A'	3057	2928	41.20
3	A'	3048	2920	10.15
4	A'	3045	2917	11.72
5	A'	3027	2900	20.94
6	A'	2369	2269	10.55
7	A'	1541	1476	5.11
8	A'	1527	1463	0.61
9	A'	1518	1454	1.14
10	A'	1499	1436	2.47
11	A'	1444	1383	1.73
12	A'	1420	1360	0.40
13	A'	1376	1318	3.10
14	A'	1295	1240	2.73
15	A'	1134	1087	3.98
16	A'	1065	1021	0.24
17	A'	1023	980	0.51
18	A'	945	905	0.19
19	A'	908	870	2.67
20	A'	543	521	0.94
21	A'	383	367	0.80
22	A'	282	270	1.26
23	A'	126	121	5.63
24	A"	3113	2982	69.30
25	A"	3101	2971	11.81
26	A"	3080	2950	0.98
27	A"	3055	2926	9.22
28	A"	1530	1466	6.82
29	A"	1347	1291	0.16
30	A"	1329	1273	0.58
31	A"	1256	1204	0.07
32	A"	1152	1104	0.00
33	A"	945	906	0.86
34	A"	802	768	0.03
35	A"	743	712	4.26
36	A"	392	376	0.57
37	A"	249	238	0.09
38	A"	117	112	0.31
39	A"	91	87	3.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.410	0.000
C2	1.429	0.966	0.000
C3	1.466	2.498	0.000
C4	-0.021	-1.133	0.000
N5	-2.464	-2.102	0.000
C6	-1.381	-1.682	0.000
H7	2.498	2.868	0.000
H8	-0.544	0.776	0.879
H9	-0.544	0.776	-0.879
H10	1.967	0.585	0.879
H11	1.967	0.585	-0.879
H12	0.965	2.907	-0.885
H13	0.965	2.907	0.885
H14	0.508	-1.520	-0.880
H15	0.508	-1.520	0.880

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5334	2.5517	1.5430	3.5181	2.5068	3.5043	1.0972	1.0972	2.1621	2.1621	2.8195	2.8195	2.1813	2.1813
C2	1.5334		1.5320	2.5516	4.9563	3.8616	2.1812	2.1688	2.1688	1.0992	1.0992	2.1827	2.1827	2.7943	2.7943
C3	2.5517	1.5320		3.9240	6.0500	5.0581	1.0955	2.7899	2.7899	2.1637	2.1637	1.0966	1.0966	4.2239	4.2239
C4	1.5430	2.5516	3.9240		2.6276	1.4667	4.7277	2.1658	2.1658	2.7715	2.7715	4.2517	4.2517	1.0975	1.0975
N5	3.5181	4.9563	6.0500	2.6276		1.1609	7.0221	3.5688	3.5688	5.2563	5.2563	6.1337	6.1337	3.1530	3.1530
C6	2.5068	3.8616	5.0581	1.4667	1.1609		5.9790	2.7414	2.7414	4.1387	4.1387	5.2294	5.2294	2.0901	2.0901
H7	3.5043	2.1812	1.0955	4.7277	7.0221	5.9790		3.7953	3.7953	2.5026	2.5026	1.7706	1.7706	4.8981	4.8981
H8	1.0972	2.1688	2.7899	2.1658	3.5688	2.7414	3.7953		1.7589	2.5191	3.0722	3.1517	2.6114	3.0783	2.5256
H9	1.0972	2.1688	2.7899	2.1658	3.5688	2.7414	3.7953	1.7589		3.0722	2.5191	2.6114	3.1517	2.5256	3.0783
H10	2.1621	1.0992	2.1637	2.7715	5.2563	4.1387	2.5026	2.5191	3.0722		1.7583	3.0834	2.5288	3.1083	2.5624
H11	2.1621	1.0992	2.1637	2.7715	5.2563	4.1387	2.5026	3.0722	2.5191	1.7583		2.5288	3.0834	2.5624	3.1083
H12	2.8195	2.1827	1.0966	4.2517	6.1337	5.2294	1.7706	3.1517	2.6114	3.0834	2.5288		1.7704	4.4508	4.7882
H13	2.8195	2.1827	1.0966	4.2517	6.1337	5.2294	1.7706	2.6114	3.1517	2.5288	3.0834	1.7704		4.7882	4.4508
H14	2.1813	2.7943	4.2239	1.0975	3.1530	2.0901	4.8981	3.0783	2.5256	3.1083	2.5624	4.4508	4.7882		1.7607
H15	2.1813	2.7943	4.2239	1.0975	3.1530	2.0901	4.8981	2.5256	3.0783	2.5624	3.1083	4.7882	4.4508	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.696	C1	C2	H10	109.317
C1	C2	H11	109.317	C1	C4	C6	112.778
C1	C4	H14	110.256	C1	C4	H15	110.256
C2	C1	C4	112.075	C2	C1	H8	109.954
C2	C1	H9	109.954	C2	C3	H7	111.138
C2	C3	H12	111.192	C2	C3	H13	111.192
C3	C2	H10	109.540	C3	C2	H11	109.540
C4	C1	H8	109.071	C4	C1	H9	109.071
C4	C6	N5	179.181	C6	C4	H14	108.334
C6	C4	H15	108.334	H7	C3	H12	107.751
H7	C3	H13	107.751	H8	C1	H9	106.557
H10	C2	H11	106.223	H12	C3	H13	107.646
H14	C4	H15	106.668

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B3LYPultrafine/6-31G*

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	-0.256
2	C	-0.252
3	C	-0.444
4	C	-0.341
5	N	-0.474
6	C	0.348
7	H	0.150
8	H	0.157
9	H	0.157
10	H	0.138
11	H	0.138
12	H	0.149
13	H	0.149
14	H	0.191
15	H	0.191

	x	y	z	Total
	3.706	1.867	0.000	4.150
CHELPG
AIM
ESP

	x	y	z
x	9.463	1.803	0.000
y	1.803	8.567	0.000
z	0.000	0.000	6.650

<r²>	259.748
(<r²>)^1/2	16.117

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)