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	hartrees
Energy at 0K	-249.191339
Energy at 298.15K	-249.201009
Nuclear repulsion energy	210.866411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3009	25.26
2	A'	3085	2952	25.92
3	A'	3071	2938	0.44
4	A'	3067	2934	18.52
5	A'	3059	2927	12.54
6	A'	2367	2265	5.71
7	A'	1565	1497	10.09
8	A'	1549	1482	6.43
9	A'	1540	1473	0.48
10	A'	1522	1456	5.92
11	A'	1458	1395	8.41
12	A'	1401	1340	0.21
13	A'	1383	1323	4.19
14	A'	1319	1262	2.52
15	A'	1144	1094	10.35
16	A'	1062	1016	0.24
17	A'	1024	979	0.44
18	A'	955	914	0.10
19	A'	915	875	4.70
20	A'	591	565	2.28
21	A'	387	370	0.76
22	A'	299	286	0.82
23	A'	133	128	4.04
24	A"	3147	3011	53.59
25	A"	3136	3000	0.01
26	A"	3111	2976	0.24
27	A"	3093	2959	3.45
28	A"	1561	1493	11.56
29	A"	1367	1308	0.09
30	A"	1357	1299	0.65
31	A"	1284	1228	0.13
32	A"	1177	1126	0.17
33	A"	969	927	1.69
34	A"	818	783	0.16
35	A"	751	719	8.04
36	A"	464	443	0.06
37	A"	248	237	0.05
38	A"	118	113	0.64
39	A"	92	88	2.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.412	0.000
C2	1.445	0.930	0.000
C3	1.491	2.464	0.000
C4	-0.035	-1.133	0.000
N5	-2.486	-2.048	0.000
C6	-1.394	-1.649	0.000
H7	2.522	2.827	0.000
H8	-0.528	0.785	0.884
H9	-0.528	0.785	-0.884
H10	1.968	0.543	0.883
H11	1.968	0.543	-0.883
H12	0.987	2.862	-0.886
H13	0.987	2.862	0.886
H14	0.491	-1.511	-0.885
H15	0.491	-1.511	0.885

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5352	2.5366	1.5453	3.4975	2.4886	3.4921	1.0950	1.0950	2.1609	2.1609	2.7861	2.7861	2.1732	2.1732
C2	1.5352		1.5350	2.5388	4.9318	3.8359	2.1817	2.1667	2.1667	1.0967	1.0967	2.1746	2.1746	2.7665	2.7665
C3	2.5366	1.5350		3.9073	6.0147	5.0245	1.0935	2.7705	2.7705	2.1676	2.1676	1.0944	1.0944	4.1938	4.1938
C4	1.5453	2.5388	3.9073		2.6164	1.4540	4.7139	2.1685	2.1685	2.7567	2.7567	4.2177	4.2177	1.0963	1.0963
N5	3.4975	4.9318	6.0147	2.6164		1.1625	6.9893	3.5557	3.5557	5.2278	5.2278	6.0792	6.0792	3.1513	3.1513
C6	2.4886	3.8359	5.0245	1.4540	1.1625		5.9479	2.7311	2.7311	4.1096	4.1096	5.1777	5.1777	2.0865	2.0865
H7	3.4921	2.1817	1.0935	4.7139	6.9893	5.9479		3.7754	3.7754	2.5109	2.5109	1.7732	1.7732	4.8716	4.8716
H8	1.0950	2.1667	2.7705	2.1685	3.5557	2.7311	3.7754		1.7682	2.5070	3.0673	3.1213	2.5706	3.0721	2.5119
H9	1.0950	2.1667	2.7705	2.1685	3.5557	2.7311	3.7754	1.7682		3.0673	2.5070	2.5706	3.1213	2.5119	3.0721
H10	2.1609	1.0967	2.1676	2.7567	5.2278	4.1096	2.5109	2.5070	3.0673		1.7666	3.0775	2.5178	3.0867	2.5303
H11	2.1609	1.0967	2.1676	2.7567	5.2278	4.1096	2.5109	3.0673	2.5070	1.7666		2.5178	3.0775	2.5303	3.0867
H12	2.7861	2.1746	1.0944	4.2177	6.0792	5.1777	1.7732	3.1213	2.5706	3.0775	2.5178		1.7727	4.4014	4.7444
H13	2.7861	2.1746	1.0944	4.2177	6.0792	5.1777	1.7732	2.5706	3.1213	2.5178	3.0775	1.7727		4.7444	4.4014
H14	2.1732	2.7665	4.1938	1.0963	3.1513	2.0865	4.8716	3.0721	2.5119	3.0867	2.5303	4.4014	4.7444		1.7692
H15	2.1732	2.7665	4.1938	1.0963	3.1513	2.0865	4.8716	2.5119	3.0721	2.5303	3.0867	4.7444	4.4014	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.417	C1	C2	H10	109.241
C1	C2	H11	109.241	C1	C4	C6	112.104
C1	C4	H14	109.531	C1	C4	H15	109.531
C2	C1	C4	111.004	C2	C1	H8	109.796
C2	C1	H9	109.796	C2	C3	H7	111.083
C2	C3	H12	110.463	C2	C3	H13	110.463
C3	C2	H10	109.778	C3	C2	H11	109.778
C4	C1	H8	109.246	C4	C1	H9	109.246
C4	C6	N5	179.239	C6	C4	H14	108.989
C6	C4	H15	108.989	H7	C3	H12	108.284
H7	C3	H13	108.284	H8	C1	H9	107.687
H10	C2	H11	107.292	H12	C3	H13	108.171
H14	C4	H15	107.587

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B1B95/3-21G

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	-0.391
2	C	-0.429
3	C	-0.601
4	C	-0.490
5	N	-0.490
6	C	0.351
7	H	0.212
8	H	0.230
9	H	0.230
10	H	0.212
11	H	0.212
12	H	0.209
13	H	0.209
14	H	0.268
15	H	0.268

	x	y	z	Total
	3.543	1.734	0.000	3.944
CHELPG
AIM
ESP

	x	y	z
x	8.880	1.671	0.000
y	1.671	7.915	0.000
z	0.000	0.000	6.201

<r²>	256.965
(<r²>)^1/2	16.030

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)