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	hartrees
Energy at 0K	-250.718449
Energy at 298.15K	-250.727881
Nuclear repulsion energy	210.188594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	2998	35.58
2	A'	3050	2941	38.17
3	A'	3041	2932	5.77
4	A'	3035	2926	23.49
5	A'	3019	2911	25.16
6	A'	2353	2269	17.00
7	A'	1515	1461	9.07
8	A'	1503	1449	0.86
9	A'	1495	1442	1.33
10	A'	1476	1423	3.40
11	A'	1420	1369	3.14
12	A'	1403	1353	0.41
13	A'	1359	1310	2.56
14	A'	1281	1235	1.71
15	A'	1123	1083	3.76
16	A'	1060	1022	0.17
17	A'	1016	979	0.91
18	A'	938	904	0.21
19	A'	902	869	2.65
20	A'	539	519	1.26
21	A'	382	368	0.77
22	A'	280	270	0.99
23	A'	126	121	6.32
24	A"	3105	2994	73.24
25	A"	3096	2985	3.54
26	A"	3076	2966	1.84
27	A"	3048	2939	9.57
28	A"	1505	1451	9.31
29	A"	1333	1286	0.18
30	A"	1315	1268	0.65
31	A"	1242	1197	0.01
32	A"	1139	1098	0.05
33	A"	935	902	0.58
34	A"	795	767	0.05
35	A"	737	710	3.65
36	A"	385	371	0.28
37	A"	242	233	0.12
38	A"	114	110	0.40
39	A"	86	83	4.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.411	0.000
C2	1.430	0.965	0.000
C3	1.473	2.497	0.000
C4	-0.025	-1.132	0.000
N5	-2.467	-2.102	0.000
C6	-1.384	-1.682	0.000
H7	2.505	2.864	0.000
H8	-0.543	0.778	0.879
H9	-0.543	0.778	-0.879
H10	1.968	0.583	0.879
H11	1.968	0.583	-0.879
H12	0.973	2.907	-0.885
H13	0.973	2.907	0.885
H14	0.501	-1.521	-0.881
H15	0.501	-1.521	0.881

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5335	2.5536	1.5436	3.5215	2.5090	3.5056	1.0967	1.0967	2.1618	2.1618	2.8216	2.8216	2.1820	2.1820
C2	1.5335		1.5326	2.5525	4.9590	3.8630	2.1818	2.1685	2.1685	1.0987	1.0987	2.1828	2.1828	2.7966	2.7966
C3	2.5536	1.5326		3.9263	6.0559	5.0620	1.0948	2.7920	2.7920	2.1633	2.1633	1.0960	1.0960	4.2271	4.2271
C4	1.5436	2.5525	3.9263		2.6275	1.4658	4.7294	2.1656	2.1656	2.7722	2.7722	4.2542	4.2542	1.0969	1.0969
N5	3.5215	4.9590	6.0559	2.6275		1.1617	7.0267	3.5729	3.5729	5.2580	5.2580	6.1409	6.1409	3.1497	3.1497
C6	2.5090	3.8630	5.0620	1.4658	1.1617		5.9818	2.7438	2.7438	4.1393	4.1393	5.2344	5.2344	2.0865	2.0865
H7	3.5056	2.1818	1.0948	4.7294	7.0267	5.9818		3.7968	3.7968	2.5025	2.5025	1.7693	1.7693	4.9011	4.9011
H8	1.0967	2.1685	2.7920	2.1656	3.5729	2.7438	3.7968		1.7585	2.5185	3.0714	3.1540	2.6145	3.0779	2.5252
H9	1.0967	2.1685	2.7920	2.1656	3.5729	2.7438	3.7968	1.7585		3.0714	2.5185	2.6145	3.1540	2.5252	3.0779
H10	2.1618	1.0987	2.1633	2.7722	5.2580	4.1393	2.5025	2.5185	3.0714		1.7576	3.0825	2.5282	3.1105	2.5652
H11	2.1618	1.0987	2.1633	2.7722	5.2580	4.1393	2.5025	3.0714	2.5185	1.7576		2.5282	3.0825	2.5652	3.1105
H12	2.8216	2.1828	1.0960	4.2542	6.1409	5.2344	1.7693	3.1540	2.6145	3.0825	2.5282		1.7696	4.4540	4.7911
H13	2.8216	2.1828	1.0960	4.2542	6.1409	5.2344	1.7693	2.6145	3.1540	2.5282	3.0825	1.7696		4.7911	4.4540
H14	2.1820	2.7966	4.2271	1.0969	3.1497	2.0865	4.9011	3.0779	2.5252	3.1105	2.5652	4.4540	4.7911		1.7610
H15	2.1820	2.7966	4.2271	1.0969	3.1497	2.0865	4.9011	2.5252	3.0779	2.5652	3.1105	4.7911	4.4540	1.7610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.784	C1	C2	H10	109.313
C1	C2	H11	109.313	C1	C4	C6	112.939
C1	C4	H14	110.304	C1	C4	H15	110.304
C2	C1	C4	112.096	C2	C1	H8	109.954
C2	C1	H9	109.954	C2	C3	H7	111.184
C2	C3	H12	111.192	C2	C3	H13	111.192
C3	C2	H10	109.494	C3	C2	H11	109.494
C4	C1	H8	109.039	C4	C1	H9	109.039
C4	C6	N5	179.188	C6	C4	H14	108.148
C6	C4	H15	108.148	H7	C3	H12	107.720
H7	C3	H13	107.720	H8	C1	H9	106.599
H10	C2	H11	106.231	H12	C3	H13	107.659
H14	C4	H15	106.775

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B3LYP/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	ESP
1	C	-0.224	0.123
2	C	-0.086	0.147
3	C	-0.620	-0.293
4	C	-0.027	-0.319
5	N	-0.516	-0.507
6	C	0.058	0.425
7	H	0.150	0.080
8	H	0.158	0.004
9	H	0.158	0.004
10	H	0.141	-0.018
11	H	0.141	-0.018
12	H	0.150	0.067
13	H	0.150	0.067
14	H	0.184	0.120
15	H	0.184	0.120

	x	y	z	Total
	3.958	1.983	0.000	4.427
CHELPG
AIM
ESP	3.949	1.973	0.000	4.414

	x	y	z
x	10.690	1.892	0.000
y	1.892	9.817	0.000
z	0.000	0.000	7.484

<r²>	260.867
(<r²>)^1/2	16.151

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)