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	hartrees
Energy at 0K	-250.418410
Energy at 298.15K	-250.427736
Nuclear repulsion energy	210.032358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3045	3017	30.86
2	A'	2976	2949	42.21
3	A'	2967	2940	19.82
4	A'	2963	2936	1.33
5	A'	2948	2921	19.23
6	A'	2275	2254	11.81
7	A'	1462	1448	10.01
8	A'	1448	1435	1.29
9	A'	1438	1425	0.78
10	A'	1417	1404	3.78
11	A'	1363	1351	4.04
12	A'	1347	1335	0.22
13	A'	1306	1295	2.69
14	A'	1231	1220	0.58
15	A'	1091	1081	4.33
16	A'	1046	1037	0.18
17	A'	1004	995	1.20
18	A'	926	917	0.04
19	A'	884	876	2.79
20	A'	532	527	1.08
21	A'	374	370	0.71
22	A'	272	270	0.79
23	A'	122	121	5.14
24	A"	3036	3009	55.86
25	A"	3021	2994	15.39
26	A"	2997	2969	0.60
27	A"	2976	2949	7.68
28	A"	1450	1437	9.19
29	A"	1290	1278	0.13
30	A"	1271	1260	0.62
31	A"	1199	1188	0.11
32	A"	1097	1087	0.03
33	A"	903	895	0.86
34	A"	768	761	0.08
35	A"	715	709	5.05
36	A"	382	379	0.08
37	A"	235	233	0.11
38	A"	112	111	0.48
39	A"	83	82	3.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.411	0.000
C2	1.430	0.963	0.000
C3	1.474	2.494	0.000
C4	-0.028	-1.132	0.000
N5	-2.469	-2.097	0.000
C6	-1.381	-1.680	0.000
H7	2.510	2.864	0.000
H8	-0.547	0.781	0.883
H9	-0.547	0.781	-0.883
H10	1.970	0.576	0.883
H11	1.970	0.576	-0.883
H12	0.971	2.907	-0.889
H13	0.971	2.907	0.889
H14	0.505	-1.523	-0.884
H15	0.505	-1.523	0.884

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5328	2.5519	1.5436	3.5193	2.5057	3.5102	1.1029	1.1029	2.1652	2.1652	2.8221	2.8221	2.1854	2.1854
C2	1.5328		1.5313	2.5526	4.9564	3.8581	2.1869	2.1732	2.1732	1.1049	1.1049	2.1861	2.1861	2.7956	2.7956
C3	2.5519	1.5313		3.9250	6.0519	5.0568	1.1003	2.7932	2.7932	2.1686	2.1686	1.1017	1.1017	4.2252	4.2252
C4	1.5436	2.5526	3.9250		2.6251	1.4594	4.7347	2.1701	2.1701	2.7730	2.7730	4.2550	4.2550	1.1039	1.1039
N5	3.5193	4.9564	6.0519	2.6251		1.1658	7.0292	3.5712	3.5712	5.2566	5.2566	6.1372	6.1372	3.1561	3.1561
C6	2.5057	3.8581	5.0568	1.4594	1.1658		5.9826	2.7440	2.7440	4.1348	4.1348	5.2310	5.2310	2.0889	2.0889
H7	3.5102	2.1869	1.1003	4.7347	7.0292	5.9826		3.8042	3.8042	2.5115	2.5115	1.7778	1.7778	4.9039	4.9039
H8	1.1029	2.1732	2.7932	2.1701	3.5712	2.7440	3.8042		1.7667	2.5258	3.0819	3.1573	2.6130	3.0883	2.5323
H9	1.1029	2.1732	2.7932	2.1701	3.5712	2.7440	3.8042	1.7667		3.0819	2.5258	2.6130	3.1573	2.5323	3.0883
H10	2.1652	1.1049	2.1686	2.7730	5.2566	4.1348	2.5115	2.5258	3.0819		1.7652	3.0935	2.5361	3.1099	2.5593
H11	2.1652	1.1049	2.1686	2.7730	5.2566	4.1348	2.5115	3.0819	2.5258	1.7652		2.5361	3.0935	2.5593	3.1099
H12	2.8221	2.1861	1.1017	4.2550	6.1372	5.2310	1.7778	3.1573	2.6130	3.0935	2.5361		1.7776	4.4541	4.7940
H13	2.8221	2.1861	1.1017	4.2550	6.1372	5.2310	1.7778	2.6130	3.1573	2.5361	3.0935	1.7776		4.7940	4.4541
H14	2.1854	2.7956	4.2252	1.1039	3.1561	2.0889	4.9039	3.0883	2.5323	3.1099	2.5593	4.4541	4.7940		1.7686
H15	2.1854	2.7956	4.2252	1.1039	3.1561	2.0889	4.9039	2.5323	3.0883	2.5593	3.1099	4.7940	4.4541	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.778	C1	C2	H10	109.269
C1	C2	H11	109.269	C1	C4	C6	113.077
C1	C4	H14	110.166	C1	C4	H15	110.166
C2	C1	C4	112.147	C2	C1	H8	110.006
C2	C1	H9	110.006	C2	C3	H7	111.349
C2	C3	H12	111.205	C2	C3	H13	111.205
C3	C2	H10	109.635	C3	C2	H11	109.635
C4	C1	H8	109.035	C4	C1	H9	109.035
C4	C6	N5	178.890	C6	C4	H14	108.365
C6	C4	H15	108.365	H7	C3	H12	107.670
H7	C3	H13	107.670	H8	C1	H9	106.439
H10	C2	H11	106.029	H12	C3	H13	107.556
H14	C4	H15	106.462

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: PBEPBE/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	-0.250
2	C	-0.268
3	C	-0.332
4	C	-0.219
5	N	-0.233
6	C	0.050
7	H	0.127
8	H	0.145
9	H	0.145
10	H	0.127
11	H	0.127
12	H	0.123
13	H	0.123
14	H	0.167
15	H	0.167

	x	y	z	Total
	3.717	1.882	0.000	4.166
CHELPG
AIM
ESP

	x	y	z
x	10.508	1.987	0.000
y	1.987	9.799	0.000
z	0.000	0.000	7.332

<r²>	260.218
(<r²>)^1/2	16.131

All results from a given calculation for C5H9N (Pentanenitrile)

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

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)