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	hartrees
Energy at 0K	-43.113700
Energy at 298.15K	-43.123079
HF Energy	-42.347438
Nuclear repulsion energy	114.591492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3022	37.18
2	A'	3110	2953	25.18
3	A'	3100	2943	18.64
4	A'	3088	2931	17.42
5	A'	3084	2928	37.62
6	A'	2172	2062	0.12
7	A'	1533	1456	8.96
8	A'	1522	1445	1.51
9	A'	1517	1440	1.40
10	A'	1506	1430	3.11
11	A'	1449	1376	2.32
12	A'	1437	1364	2.41
13	A'	1376	1307	1.28
14	A'	1280	1215	1.58
15	A'	1147	1089	4.38
16	A'	1100	1044	0.22
17	A'	1055	1001	0.74
18	A'	942	895	0.03
19	A'	919	872	4.22
20	A'	519	493	1.99
21	A'	385	366	0.59
22	A'	271	257	0.43
23	A'	119	113	5.05
24	A"	3188	3026	80.34
25	A"	3183	3022	11.51
26	A"	3166	3005	9.40
27	A"	3143	2984	4.58
28	A"	1530	1452	9.31
29	A"	1362	1293	0.19
30	A"	1342	1274	0.33
31	A"	1261	1198	0.00
32	A"	1149	1091	0.40
33	A"	947	899	0.55
34	A"	799	758	0.13
35	A"	734	697	5.63
36	A"	350	333	0.00
37	A"	242	230	0.08
38	A"	118	112	0.14
39	A"	90	85	3.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.407	0.000
C2	1.425	0.999	0.000
C3	1.402	2.545	0.000
C4	0.031	-1.142	0.000
N5	-2.462	-2.155	0.000
C6	-1.342	-1.721	0.000
H7	2.427	2.957	0.000
H8	-0.554	0.758	0.890
H9	-0.554	0.758	-0.890
H10	1.972	0.633	0.890
H11	1.972	0.633	-0.890
H12	0.877	2.927	-0.894
H13	0.877	2.927	0.894
H14	0.561	-1.518	-0.892
H15	0.561	-1.518	0.892

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5433	2.5564	1.5497	3.5530	2.5160	3.5199	1.1057	1.1057	2.1750	2.1750	2.8141	2.8141	2.1951	2.1951
C2	1.5433		1.5453	2.5557	5.0057	3.8806	2.1987	2.1835	2.1835	1.1068	1.1068	2.1945	2.1945	2.8075	2.8075
C3	2.5564	1.5453		3.9338	6.0839	5.0722	1.1044	2.7950	2.7950	2.1841	2.1841	1.1049	1.1049	4.2439	4.2439
C4	1.5497	2.5557	3.9338		2.6903	1.4898	4.7480	2.1783	2.1783	2.7770	2.7770	4.2517	4.2517	1.1041	1.1041
N5	3.5530	5.0057	6.0839	2.6903		1.2008	7.0729	3.5938	3.5938	5.3123	5.3123	6.1461	6.1461	3.2156	3.2156
C6	2.5160	3.8806	5.0722	1.4898	1.2008		6.0072	2.7493	2.7493	4.1612	4.1612	5.2279	5.2279	2.1118	2.1118
H7	3.5199	2.1987	1.1044	4.7480	7.0729	6.0072		3.8096	3.8096	2.5295	2.5295	1.7892	1.7892	4.9298	4.9298
H8	1.1057	2.1835	2.7950	2.1783	3.5938	2.7493	3.8096		1.7807	2.5287	3.0926	3.1524	2.5990	3.0987	2.5346
H9	1.1057	2.1835	2.7950	2.1783	3.5938	2.7493	3.8096	1.7807		3.0926	2.5287	2.5990	3.1524	2.5346	3.0987
H10	2.1750	1.1068	2.1841	2.7770	5.3123	4.1612	2.5295	2.5287	3.0926		1.7800	3.1053	2.5419	3.1296	2.5726
H11	2.1750	1.1068	2.1841	2.7770	5.3123	4.1612	2.5295	3.0926	2.5287	1.7800		2.5419	3.1053	2.5726	3.1296
H12	2.8141	2.1945	1.1049	4.2517	6.1461	5.2279	1.7892	3.1524	2.5990	3.1053	2.5419		1.7874	4.4569	4.8014
H13	2.8141	2.1945	1.1049	4.2517	6.1461	5.2279	1.7892	2.5990	3.1524	2.5419	3.1053	1.7874		4.8014	4.4569
H14	2.1951	2.8075	4.2439	1.1041	3.2156	2.1118	4.9298	3.0987	2.5346	3.1296	2.5726	4.4569	4.8014		1.7845
H15	2.1951	2.8075	4.2439	1.1041	3.2156	2.1118	4.9298	2.5346	3.0987	2.5726	3.1296	4.8014	4.4569	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.720	C1	C2	H10	109.206
C1	C2	H11	109.206	C1	C4	C6	111.727
C1	C4	H14	110.489	C1	C4	H15	110.489
C2	C1	C4	111.438	C2	C1	H8	109.933
C2	C1	H9	109.933	C2	C3	H7	111.062
C2	C3	H12	110.693	C2	C3	H13	110.693
C3	C2	H10	109.772	C3	C2	H11	109.772
C4	C1	H8	109.086	C4	C1	H9	109.086
C4	C6	N5	178.309	C6	C4	H14	108.087
C6	C4	H15	108.087	H7	C3	H12	108.158
H7	C3	H13	108.158	H8	C1	H9	107.266
H10	C2	H11	107.048	H12	C3	H13	107.963
H14	C4	H15	107.830

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: MP2/CEP-31G*

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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All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: MP2/CEP-31G*

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)