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	hartrees
Energy at 0K	-249.093674
Energy at 298.15K	-249.103516
Nuclear repulsion energy	211.877724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	2930	56.99
2	A'	3199	2906	18.23
3	A'	3176	2886	26.84
4	A'	3160	2870	20.70
5	A'	3150	2862	39.11
6	A'	2593	2356	18.31
7	A'	1629	1480	6.95
8	A'	1617	1469	0.26
9	A'	1609	1462	1.57
10	A'	1597	1451	3.21
11	A'	1546	1404	0.63
12	A'	1536	1396	2.97
13	A'	1480	1345	1.82
14	A'	1388	1261	2.57
15	A'	1214	1103	2.71
16	A'	1126	1023	0.08
17	A'	1082	983	0.22
18	A'	997	905	1.59
19	A'	954	867	5.33
20	A'	596	541	0.84
21	A'	407	370	0.92
22	A'	307	279	1.91
23	A'	137	125	6.87
24	A"	3244	2947	46.02
25	A"	3223	2928	73.50
26	A"	3208	2915	0.79
27	A"	3173	2883	9.26
28	A"	1616	1468	7.17
29	A"	1442	1310	0.14
30	A"	1423	1293	0.45
31	A"	1344	1221	0.00
32	A"	1238	1125	0.05
33	A"	1007	915	0.41
34	A"	853	775	0.00
35	A"	785	713	2.77
36	A"	435	395	1.09
37	A"	262	238	0.19
38	A"	122	111	0.17
39	A"	96	87	4.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.404	0.000
C2	1.425	0.954	0.000
C3	1.469	2.481	0.000
C4	-0.024	-1.130	0.000
N5	-2.447	-2.071	0.000
C6	-1.391	-1.668	0.000
H7	2.493	2.842	0.000
H8	-0.537	0.767	0.872
H9	-0.537	0.767	-0.872
H10	1.957	0.577	0.872
H11	1.957	0.577	-0.872
H12	0.974	2.887	-0.878
H13	0.974	2.887	0.878
H14	0.486	-1.522	-0.874
H15	0.486	-1.522	0.874

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5278	2.5440	1.5341	3.4798	2.4958	3.4867	1.0864	1.0864	2.1497	2.1497	2.8078	2.8078	2.1700	2.1700
C2	1.5278		1.5273	2.5385	4.9134	3.8483	2.1685	2.1554	2.1554	1.0884	1.0884	2.1701	2.1701	2.7891	2.7891
C3	2.5440	1.5273		3.9073	6.0040	5.0394	1.0856	2.7788	2.7788	2.1496	2.1496	1.0866	1.0866	4.2136	4.2136
C4	1.5341	2.5385	3.9073		2.5992	1.4696	4.7019	2.1499	2.1499	2.7570	2.7570	4.2310	4.2310	1.0848	1.0848
N5	3.4798	4.9134	6.0040	2.5992		1.1297	6.9663	3.5295	3.5295	5.2125	5.2125	6.0865	6.0865	3.1087	3.1087
C6	2.4958	3.8483	5.0394	1.4696	1.1297		5.9519	2.7238	2.7238	4.1252	4.1252	5.2069	5.2069	2.0755	2.0755
H7	3.4867	2.1685	1.0856	4.7019	6.9663	5.9519		3.7742	3.7742	2.4845	2.4845	1.7550	1.7550	4.8822	4.8822
H8	1.0864	2.1554	2.7788	2.1499	3.5295	2.7238	3.7742		1.7437	2.5017	3.0492	3.1366	2.6032	3.0550	2.5070
H9	1.0864	2.1554	2.7788	2.1499	3.5295	2.7238	3.7742	1.7437		3.0492	2.5017	2.6032	3.1366	2.5070	3.0550
H10	2.1497	1.0884	2.1496	2.7570	5.2125	4.1252	2.4845	2.5017	3.0492		1.7431	3.0595	2.5100	3.1018	2.5642
H11	2.1497	1.0884	2.1496	2.7570	5.2125	4.1252	2.4845	3.0492	2.5017	1.7431		2.5100	3.0595	2.5642	3.1018
H12	2.8078	2.1701	1.0866	4.2310	6.0865	5.2069	1.7550	3.1366	2.6032	3.0595	2.5100		1.7558	4.4358	4.7692
H13	2.8078	2.1701	1.0866	4.2310	6.0865	5.2069	1.7550	2.6032	3.1366	2.5100	3.0595	1.7558		4.7692	4.4358
H14	2.1700	2.7891	4.2136	1.0848	3.1087	2.0755	4.8822	3.0550	2.5070	3.1018	2.5642	4.4358	4.7692		1.7478
H15	2.1700	2.7891	4.2136	1.0848	3.1087	2.0755	4.8822	2.5070	3.0550	2.5642	3.1018	4.7692	4.4358	1.7478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.753	C1	C2	H10	109.360
C1	C2	H11	109.360	C1	C4	C6	112.361
C1	C4	H14	110.736	C1	C4	H15	110.736
C2	C1	C4	112.001	C2	C1	H8	109.923
C2	C1	H9	109.923	C2	C3	H7	111.053
C2	C3	H12	111.123	C2	C3	H13	111.123
C3	C2	H10	109.386	C3	C2	H11	109.386
C4	C1	H8	109.054	C4	C1	H9	109.054
C4	C6	N5	179.383	C6	C4	H14	107.737
C6	C4	H15	107.737	H7	C3	H12	107.794
H7	C3	H13	107.794	H8	C1	H9	106.738
H10	C2	H11	106.397	H12	C3	H13	107.797
H14	C4	H15	107.332

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: HF/6-311G**

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	-0.186
2	C	-0.205
3	C	-0.232
4	C	-0.118
5	N	-0.339
6	C	0.093
7	H	0.098
8	H	0.114
9	H	0.114
10	H	0.093
11	H	0.093
12	H	0.091
13	H	0.091
14	H	0.146
15	H	0.146

	x	y	z	Total
	3.971	1.940	0.000	4.420
CHELPG
AIM
ESP

	x	y	z
x	9.404	1.553	0.000
y	1.553	8.663	0.000
z	0.000	0.000	6.819

<r²>	257.438
(<r²>)^1/2	16.045

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)