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	hartrees
Energy at 0K	-246.012924
Energy at 298.15K	-246.022534
Nuclear repulsion energy	209.840851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3065	1.25
2	A'	3616	2953	2.20
3	A'	3607	2945	2.55
4	A'	3602	2941	0.13
5	A'	3570	2915	1.94
6	A'	2759	2253	8.16
7	A'	1847	1508	0.56
8	A'	1831	1495	0.07
9	A'	1819	1485	1.11
10	A'	1787	1459	1.72
11	A'	1748	1428	0.03
12	A'	1720	1404	1.72
13	A'	1634	1334	1.96
14	A'	1517	1239	15.33
15	A'	1335	1090	1.69
16	A'	1259	1028	0.08
17	A'	1216	993	0.01
18	A'	1089	889	0.09
19	A'	1051	858	6.21
20	A'	615	502	1.04
21	A'	430	351	0.76
22	A'	322	263	1.76
23	A'	143	117	3.96
24	A"	3754	3065	2.55
25	A"	3736	3050	1.24
26	A"	3720	3037	1.44
27	A"	3711	3030	0.63
28	A"	1835	1498	2.33
29	A"	1566	1278	0.20
30	A"	1543	1260	0.00
31	A"	1472	1202	0.01
32	A"	1347	1100	0.01
33	A"	1111	907	0.85
34	A"	936	764	0.01
35	A"	849	693	4.76
36	A"	441	360	1.47
37	A"	253	207	0.08
38	A"	122	99	0.30
39	A"	93	76	2.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.411	0.000
C2	1.440	0.970	0.000
C3	1.463	2.511	0.000
C4	-0.008	-1.140	0.000
N5	-2.471	-2.107	0.000
C6	-1.395	-1.690	0.000
H7	2.486	2.874	0.000
H8	-0.534	0.769	0.878
H9	-0.534	0.769	-0.878
H10	1.968	0.600	0.877
H11	1.968	0.600	-0.877
H12	0.961	2.903	-0.880
H13	0.961	2.903	0.880
H14	0.513	-1.518	-0.880
H15	0.513	-1.518	0.880

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5445	2.5592	1.5502	3.5281	2.5216	3.4998	1.0882	1.0882	2.1629	2.1629	2.8124	2.8124	2.1814	2.1814
C2	1.5445		1.5407	2.5587	4.9766	3.8873	2.1725	2.1693	2.1693	1.0885	1.0885	2.1766	2.1766	2.7977	2.7977
C3	2.5592	1.5407		3.9354	6.0665	5.0806	1.0859	2.7910	2.7910	2.1622	2.1622	1.0860	1.0860	4.2321	4.2321
C4	1.5502	2.5587	3.9354		2.6465	1.4921	4.7254	2.1659	2.1659	2.7749	2.7749	4.2490	4.2490	1.0906	1.0906
N5	3.5281	4.9766	6.0665	2.6465		1.1544	7.0277	3.5775	3.5775	5.2732	5.2732	6.1367	6.1367	3.1663	3.1663
C6	2.5216	3.8873	5.0806	1.4921	1.1544		5.9911	2.7495	2.7495	4.1621	4.1621	5.2365	5.2365	2.1079	2.1079
H7	3.4998	2.1725	1.0859	4.7254	7.0277	5.9911		3.7843	3.7843	2.4916	2.4916	1.7605	1.7605	4.8952	4.8952
H8	1.0882	2.1693	2.7910	2.1659	3.5775	2.7495	3.7843		1.7554	2.5081	3.0607	3.1429	2.6054	3.0691	2.5157
H9	1.0882	2.1693	2.7910	2.1659	3.5775	2.7495	3.7843	1.7554		3.0607	2.5081	2.6054	3.1429	2.5157	3.0691
H10	2.1629	1.0885	2.1622	2.7749	5.2732	4.1621	2.4916	2.5081	3.0607		1.7531	3.0662	2.5132	3.1133	2.5702
H11	2.1629	1.0885	2.1622	2.7749	5.2732	4.1621	2.4916	3.0607	2.5081	1.7531		2.5132	3.0662	2.5702	3.1133
H12	2.8124	2.1766	1.0860	4.2490	6.1367	5.2365	1.7605	3.1429	2.6054	3.0662	2.5132		1.7601	4.4438	4.7797
H13	2.8124	2.1766	1.0860	4.2490	6.1367	5.2365	1.7605	2.6054	3.1429	2.5132	3.0662	1.7601		4.7797	4.4438
H14	2.1814	2.7977	4.2321	1.0906	3.1663	2.1079	4.8952	3.0691	2.5157	3.1133	2.5702	4.4438	4.7797		1.7607
H15	2.1814	2.7977	4.2321	1.0906	3.1663	2.1079	4.8952	2.5157	3.0691	2.5702	3.1133	4.7797	4.4438	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.101	C1	C2	H10	109.235
C1	C2	H11	109.235	C1	C4	C6	111.946
C1	C4	H14	110.170	C1	C4	H15	110.170
C2	C1	C4	111.538	C2	C1	H8	109.756
C2	C1	H9	109.756	C2	C3	H7	110.410
C2	C3	H12	110.732	C2	C3	H13	110.732
C3	C2	H10	109.439	C3	C2	H11	109.439
C4	C1	H8	109.091	C4	C1	H9	109.091
C4	C6	N5	179.544	C6	C4	H14	108.395
C6	C4	H15	108.395	H7	C3	H12	108.305
H7	C3	H13	108.305	H8	C1	H9	107.517
H10	C2	H11	107.271	H12	C3	H13	108.270
H14	C4	H15	107.640

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: HF/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	-0.091
2	C	-0.094
3	C	-0.178
4	C	-0.100
5	N	-0.204
6	C	0.067
7	H	0.062
8	H	0.065
9	H	0.065
10	H	0.055
11	H	0.055
12	H	0.060
13	H	0.060
14	H	0.089
15	H	0.089

	x	y	z	Total
	3.008	1.437	0.000	3.333
CHELPG
AIM
ESP

	x	y	z
x	5.060	0.987	0.000
y	0.987	4.184	0.000
z	0.000	0.000	3.376

<r²>	259.587
(<r²>)^1/2	16.112

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)