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	hartrees
Energy at 0K	-250.517404
Energy at 298.15K	-250.509111
HF Energy	-250.714743
Nuclear repulsion energy	210.641277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	2999	30.67
2	A'	3045	2938	36.90
3	A'	3035	2929	8.87
4	A'	3032	2926	12.24
5	A'	3015	2909	18.39
6	A'	2362	2279	11.64
7	A'	1512	1459	4.61
8	A'	1498	1445	0.50
9	A'	1486	1434	0.99
10	A'	1469	1417	2.17
11	A'	1414	1365	1.32
12	A'	1398	1349	0.29
13	A'	1358	1310	3.28
14	A'	1279	1234	4.05
15	A'	1123	1084	2.92
16	A'	1062	1025	0.21
17	A'	1018	983	0.57
18	A'	938	905	0.27
19	A'	902	871	1.96
20	A'	547	528	0.70
21	A'	382	368	0.83
22	A'	282	272	1.48
23	A'	126	122	5.58
24	A"	3102	2993	59.64
25	A"	3090	2982	9.58
26	A"	3068	2960	1.21
27	A"	3043	2937	7.69
28	A"	1500	1447	5.80
29	A"	1332	1285	0.12
30	A"	1314	1268	0.47
31	A"	1242	1199	0.05
32	A"	1139	1099	0.00
33	A"	933	901	0.74
34	A"	793	765	0.02
35	A"	736	710	3.99
36	A"	401	387	0.76
37	A"	245	237	0.09
38	A"	117	112	0.46
39	A"	88	85	3.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.408	0.000
C2	1.428	0.963	0.000
C3	1.466	2.493	0.000
C4	-0.024	-1.133	0.000
N5	-2.459	-2.092	0.000
C6	-1.381	-1.678	0.000
H7	2.496	2.863	0.000
H8	-0.545	0.774	0.878
H9	-0.545	0.774	-0.878
H10	1.966	0.581	0.878
H11	1.966	0.581	-0.878
H12	0.964	2.901	-0.884
H13	0.964	2.901	0.884
H14	0.504	-1.521	-0.879
H15	0.504	-1.521	0.879

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5321	2.5493	1.5413	3.5069	2.5009	3.5012	1.0961	1.0961	2.1598	2.1598	2.8157	2.8157	2.1789	2.1789
C2	1.5321		1.5309	2.5497	4.9442	3.8548	2.1798	2.1674	2.1674	1.0980	1.0980	2.1804	2.1804	2.7921	2.7921
C3	2.5493	1.5309		3.9207	6.0363	5.0497	1.0941	2.7875	2.7875	2.1629	2.1629	1.0954	1.0954	4.2205	4.2205
C4	1.5413	2.5497	3.9207		2.6176	1.4620	4.7244	2.1632	2.1632	2.7688	2.7688	4.2466	4.2466	1.0964	1.0964
N5	3.5069	4.9442	6.0363	2.6176		1.1557	7.0078	3.5569	3.5569	5.2438	5.2438	6.1185	6.1185	3.1437	3.1437
C6	2.5009	3.8548	5.0497	1.4620	1.1557		5.9703	2.7347	2.7347	4.1314	4.1314	5.2195	5.2195	2.0858	2.0858
H7	3.5012	2.1798	1.0941	4.7244	7.0078	5.9703		3.7921	3.7921	2.5022	2.5022	1.7689	1.7689	4.8949	4.8949
H8	1.0961	2.1674	2.7875	2.1632	3.5569	2.7347	3.7921		1.7559	2.5178	3.0695	3.1474	2.6080	3.0748	2.5233
H9	1.0961	2.1674	2.7875	2.1632	3.5569	2.7347	3.7921	1.7559		3.0695	2.5178	2.6080	3.1474	2.5233	3.0748
H10	2.1598	1.0980	2.1629	2.7688	5.2438	4.1314	2.5022	2.5178	3.0695		1.7555	3.0809	2.5275	3.1048	2.5599
H11	2.1598	1.0980	2.1629	2.7688	5.2438	4.1314	2.5022	3.0695	2.5178	1.7555		2.5275	3.0809	2.5599	3.1048
H12	2.8157	2.1804	1.0954	4.2466	6.1185	5.2195	1.7689	3.1474	2.6080	3.0809	2.5275		1.7680	4.4460	4.7829
H13	2.8157	2.1804	1.0954	4.2466	6.1185	5.2195	1.7689	2.6080	3.1474	2.5275	3.0809	1.7680		4.7829	4.4460
H14	2.1789	2.7921	4.2205	1.0964	3.1437	2.0858	4.8949	3.0748	2.5233	3.1048	2.5599	4.4460	4.7829		1.7584
H15	2.1789	2.7921	4.2205	1.0964	3.1437	2.0858	4.8949	2.5233	3.0748	2.5599	3.1048	4.7829	4.4460	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.690	C1	C2	H10	109.294
C1	C2	H11	109.294	C1	C4	C6	112.603
C1	C4	H14	110.390	C1	C4	H15	110.390
C2	C1	C4	112.112	C2	C1	H8	109.941
C2	C1	H9	109.941	C2	C3	H7	111.172
C2	C3	H12	111.152	C2	C3	H13	111.152
C3	C2	H10	109.567	C3	C2	H11	109.567
C4	C1	H8	109.069	C4	C1	H9	109.069
C4	C6	N5	178.853	C6	C4	H14	108.191
C6	C4	H15	108.191	H7	C3	H12	107.774
H7	C3	H13	107.774	H8	C1	H9	106.547
H10	C2	H11	106.222	H12	C3	H13	107.650
H14	C4	H15	106.871

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: G4

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	-0.160
2	C	-0.170
3	C	-0.385
4	C	-0.339
5	N	-0.305
6	C	0.255
7	H	0.119
8	H	0.120
9	H	0.120
10	H	0.101
11	H	0.101
12	H	0.120
13	H	0.120
14	H	0.151
15	H	0.151

	x	y	z	Total
	3.722	1.877	0.000	4.169
CHELPG
AIM
ESP

<r²>	258.794
(<r²>)^1/2	16.087

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: G4

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)