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	hartrees
Energy at 0K	-250.363343
Energy at 298.15K	-250.372662
Nuclear repulsion energy	209.597854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3025	26.91
2	A'	2990	2949	38.91
3	A'	2982	2941	18.02
4	A'	2976	2935	1.11
5	A'	2962	2922	18.43
6	A'	2283	2251	11.09
7	A'	1474	1454	6.01
8	A'	1461	1441	0.94
9	A'	1451	1431	0.85
10	A'	1427	1408	3.13
11	A'	1376	1357	2.44
12	A'	1357	1339	0.26
13	A'	1313	1295	3.21
14	A'	1233	1216	1.74
15	A'	1095	1080	4.50
16	A'	1050	1035	0.30
17	A'	1008	994	1.01
18	A'	927	914	0.03
19	A'	887	875	2.81
20	A'	527	520	1.13
21	A'	374	369	0.76
22	A'	272	268	0.92
23	A'	122	120	5.09
24	A"	3059	3017	45.19
25	A"	3041	2999	18.49
26	A"	3015	2974	0.23
27	A"	2997	2956	8.27
28	A"	1464	1444	7.50
29	A"	1294	1276	0.14
30	A"	1276	1258	0.57
31	A"	1203	1187	0.14
32	A"	1100	1085	0.01
33	A"	906	893	1.13
34	A"	771	760	0.06
35	A"	719	709	5.74
36	A"	382	377	0.19
37	A"	241	238	0.08
38	A"	114	113	0.47
39	A"	85	84	3.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.413	0.000
C2	1.430	0.970	0.000
C3	1.466	2.502	0.000
C4	-0.021	-1.132	0.000
N5	-2.470	-2.113	0.000
C6	-1.376	-1.687	0.000
H7	2.502	2.879	0.000
H8	-0.549	0.781	0.884
H9	-0.549	0.781	-0.884
H10	1.972	0.584	0.884
H11	1.972	0.584	-0.884
H12	0.960	2.913	-0.890
H13	0.960	2.913	0.890
H14	0.515	-1.521	-0.885
H15	0.515	-1.521	0.885

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5345	2.5528	1.5449	3.5326	2.5103	3.5128	1.1044	1.1044	2.1678	2.1678	2.8225	2.8225	2.1879	2.1879
C2	1.5345		1.5323	2.5545	4.9712	3.8643	2.1889	2.1758	2.1758	1.1064	1.1064	2.1879	2.1879	2.7975	2.7975
C3	2.5528	1.5323		3.9271	6.0659	5.0625	1.1016	2.7942	2.7942	2.1712	2.1712	1.1030	1.1030	4.2277	4.2277
C4	1.5449	2.5545	3.9271		2.6376	1.4640	4.7384	2.1729	2.1729	2.7751	2.7751	4.2567	4.2567	1.1055	1.1055
N5	3.5326	4.9712	6.0659	2.6376		1.1737	7.0452	3.5844	3.5844	5.2713	5.2713	6.1499	6.1499	3.1689	3.1689
C6	2.5103	3.8643	5.0625	1.4640	1.1737		5.9902	2.7490	2.7490	4.1413	4.1413	5.2355	5.2355	2.0945	2.0945
H7	3.5128	2.1889	1.1016	4.7384	7.0452	5.9902		3.8067	3.8067	2.5149	2.5149	1.7802	1.7802	4.9078	4.9078
H8	1.1044	2.1758	2.7942	2.1729	3.5844	2.7490	3.8067		1.7688	2.5290	3.0858	3.1577	2.6124	3.0924	2.5360
H9	1.1044	2.1758	2.7942	2.1729	3.5844	2.7490	3.8067	1.7688		3.0858	2.5290	2.6124	3.1577	2.5360	3.0924
H10	2.1678	1.1064	2.1712	2.7751	5.2713	4.1413	2.5149	2.5290	3.0858		1.7675	3.0970	2.5391	3.1120	2.5604
H11	2.1678	1.1064	2.1712	2.7751	5.2713	4.1413	2.5149	3.0858	2.5290	1.7675		2.5391	3.0970	2.5604	3.1120
H12	2.8225	2.1879	1.1030	4.2567	6.1499	5.2355	1.7802	3.1577	2.6124	3.0970	2.5391		1.7792	4.4563	4.7968
H13	2.8225	2.1879	1.1030	4.2567	6.1499	5.2355	1.7802	2.6124	3.1577	2.5391	3.0970	1.7792		4.7968	4.4563
H14	2.1879	2.7975	4.2277	1.1055	3.1689	2.0945	4.9078	3.0924	2.5360	3.1120	2.5604	4.4563	4.7968		1.7705
H15	2.1879	2.7975	4.2277	1.1055	3.1689	2.0945	4.9078	2.5360	3.0924	2.5604	3.1120	4.7968	4.4563	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.690	C1	C2	H10	109.268
C1	C2	H11	109.268	C1	C4	C6	113.059
C1	C4	H14	110.170	C1	C4	H15	110.170
C2	C1	C4	112.103	C2	C1	H8	110.006
C2	C1	H9	110.006	C2	C3	H7	111.359
C2	C3	H12	111.192	C2	C3	H13	111.192
C3	C2	H10	109.684	C3	C2	H11	109.684
C4	C1	H8	109.074	C4	C1	H9	109.074
C4	C6	N5	179.038	C6	C4	H14	108.398
C6	C4	H15	108.398	H7	C3	H12	107.700
H7	C3	H13	107.700	H8	C1	H9	106.408
H10	C2	H11	106.027	H12	C3	H13	107.514
H14	C4	H15	106.403

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: PBEPBE/6-31G**

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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Number	Element	Mulliken
1	C	-0.211
2	C	-0.216
3	C	-0.370
4	C	-0.290
5	N	-0.471
6	C	0.338
7	H	0.125
8	H	0.136
9	H	0.136
10	H	0.117
11	H	0.117
12	H	0.126
13	H	0.126
14	H	0.168
15	H	0.168

	x	y	z	Total
	3.667	1.895	0.000	4.127
CHELPG
AIM
ESP

	x	y	z
x	9.926	1.998	0.000
y	1.998	9.059	0.000
z	0.000	0.000	6.856

<r²>	260.619
(<r²>)^1/2	16.144

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)