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	hartrees
Energy at 0K	-249.191339
Energy at 298.15K	-249.200992
Nuclear repulsion energy	210.866411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3004	25.26
2	A'	3085	2946	25.92
3	A'	3071	2932	0.44
4	A'	3067	2928	18.52
5	A'	3059	2921	12.54
6	A'	2367	2261	5.71
7	A'	1565	1494	10.09
8	A'	1549	1479	6.43
9	A'	1540	1470	0.48
10	A'	1522	1453	5.92
11	A'	1458	1392	8.41
12	A'	1401	1338	0.21
13	A'	1383	1321	4.19
14	A'	1319	1259	2.52
15	A'	1144	1092	10.35
16	A'	1062	1014	0.24
17	A'	1024	977	0.44
18	A'	955	912	0.10
19	A'	915	874	4.70
20	A'	591	564	2.28
21	A'	387	369	0.76
22	A'	299	286	0.82
23	A'	133	127	4.04
24	A"	3147	3005	53.59
25	A"	3136	2994	0.01
26	A"	3111	2970	0.24
27	A"	3093	2953	3.45
28	A"	1561	1491	11.56
29	A"	1367	1306	0.09
30	A"	1357	1296	0.65
31	A"	1284	1226	0.13
32	A"	1177	1124	0.17
33	A"	969	925	1.69
34	A"	818	781	0.16
35	A"	751	717	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)