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	hartrees
Energy at 0K	-247.456444
Energy at 298.15K	-247.465359
Nuclear repulsion energy	205.093640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3121	2.93
2	A'	3246	3003	5.16
3	A'	3230	2989	2.91
4	A'	3211	2971	1.92
5	A'	3211	2971	1.42
6	A'	2259	2090	9.35
7	A'	1653	1530	2.53
8	A'	1634	1512	0.68
9	A'	1618	1497	1.31
10	A'	1585	1466	1.83
11	A'	1531	1416	0.44
12	A'	1477	1367	0.49
13	A'	1420	1314	2.65
14	A'	1335	1235	8.04
15	A'	1170	1083	3.89
16	A'	1091	1009	0.02
17	A'	1043	965	0.11
18	A'	953	882	1.31
19	A'	909	841	1.25
20	A'	517	478	1.27
21	A'	378	349	0.54
22	A'	273	253	0.68
23	A'	124	115	2.72
24	A"	3375	3123	5.49
25	A"	3352	3102	2.92
26	A"	3329	3080	1.27
27	A"	3307	3059	0.06
28	A"	1644	1521	3.84
29	A"	1389	1285	0.10
30	A"	1367	1265	0.00
31	A"	1303	1206	0.09
32	A"	1186	1097	0.03
33	A"	984	910	1.28
34	A"	831	769	0.13
35	A"	761	704	8.20
36	A"	355	328	0.10
37	A"	228	211	0.05
38	A"	108	100	0.43
39	A"	78	72	1.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.424	0.000
C2	1.466	0.996	0.000
C3	1.484	2.565	0.000
C4	-0.001	-1.160	0.000
N5	-2.534	-2.168	0.000
C6	-1.404	-1.728	0.000
H7	2.529	2.938	0.000
H8	-0.547	0.786	0.898
H9	-0.547	0.786	-0.898
H10	2.006	0.619	0.896
H11	2.006	0.619	-0.896
H12	0.972	2.963	-0.899
H13	0.972	2.963	0.899
H14	0.537	-1.540	-0.900
H15	0.537	-1.540	0.900

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5741	2.6055	1.5839	3.6244	2.5696	3.5656	1.1117	1.1117	2.2060	2.2060	2.8631	2.8631	2.2264	2.2264
C2	1.5741		1.5687	2.6086	5.1003	3.9577	2.2129	2.2141	2.2141	1.1122	1.1122	2.2178	2.2178	2.8478	2.8478
C3	2.6055	1.5687		4.0105	6.2085	5.1746	1.1087	2.8456	2.8456	2.2048	2.2048	1.1086	1.1086	4.3086	4.3086
C4	1.5839	2.6086	4.0105		2.7255	1.5134	4.8158	2.2112	2.2112	2.8285	2.8285	4.3303	4.3303	1.1157	1.1157
N5	3.6244	5.1003	6.2085	2.7255		1.2123	7.1898	3.6712	3.6712	5.4021	5.4021	6.2782	6.2782	3.2608	3.2608
C6	2.5696	3.9577	5.1746	1.5134	1.2123		6.1022	2.8039	2.8039	4.2361	4.2361	5.3345	5.3345	2.1477	2.1477
H7	3.5656	2.2129	1.1087	4.8158	7.1898	6.1022		3.8593	3.8593	2.5398	2.5398	1.7980	1.7980	4.9831	4.9831
H8	1.1117	2.2141	2.8456	2.2112	3.6712	2.8039	3.8593		1.7956	2.5581	3.1246	3.2050	2.6540	3.1333	2.5661
H9	1.1117	2.2141	2.8456	2.2112	3.6712	2.8039	3.8593	1.7956		3.1246	2.5581	2.6540	3.2050	2.5661	3.1333
H10	2.2060	1.1122	2.2048	2.8285	5.4021	4.2361	2.5398	2.5581	3.1246		1.7928	3.1279	2.5614	3.1705	2.6123
H11	2.2060	1.1122	2.2048	2.8285	5.4021	4.2361	2.5398	3.1246	2.5581	1.7928		2.5614	3.1279	2.6123	3.1705
H12	2.8631	2.2178	1.1086	4.3303	6.2782	5.3345	1.7980	3.2050	2.6540	3.1279	2.5614		1.7976	4.5241	4.8686
H13	2.8631	2.2178	1.1086	4.3303	6.2782	5.3345	1.7980	2.6540	3.2050	2.5614	3.1279	1.7976		4.8686	4.5241
H14	2.2264	2.8478	4.3086	1.1157	3.2608	2.1477	4.9831	3.1333	2.5661	3.1705	2.6123	4.5241	4.8686		1.8004
H15	2.2264	2.8478	4.3086	1.1157	3.2608	2.1477	4.9831	2.5661	3.1333	2.6123	3.1705	4.8686	4.5241	1.8004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.997	C1	C2	H10	109.196
C1	C2	H11	109.196	C1	C4	C6	112.106
C1	C4	H14	109.909	C1	C4	H15	109.909
C2	C1	C4	111.383	C2	C1	H8	109.851
C2	C1	H9	109.851	C2	C3	H7	110.301
C2	C3	H12	110.687	C2	C3	H13	110.687
C3	C2	H10	109.470	C3	C2	H11	109.470
C4	C1	H8	108.971	C4	C1	H9	108.971
C4	C6	N5	179.192	C6	C4	H14	108.608
C6	C4	H15	108.608	H7	C3	H12	108.374
H7	C3	H13	108.374	H8	C1	H9	107.733
H10	C2	H11	107.402	H12	C3	H13	108.339
H14	C4	H15	107.580

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: BLYP/STO-3G

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	-0.120
2	C	-0.124
3	C	-0.212
4	C	-0.132
5	N	-0.186
6	C	0.056
7	H	0.074
8	H	0.079
9	H	0.079
10	H	0.069
11	H	0.069
12	H	0.073
13	H	0.073
14	H	0.101
15	H	0.101

	x	y	z	Total
	2.904	1.463	0.000	3.252
CHELPG
AIM
ESP

	x	y	z
x	5.666	1.330	0.000
y	1.330	4.776	0.000
z	0.000	0.000	3.533

<r²>	269.372
(<r²>)^1/2	16.413

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)