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	hartrees
Energy at 0K	-249.032701
Energy at 298.15K	-249.042509
HF Energy	-249.032701
Nuclear repulsion energy	211.651792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	2938	51.95
2	A'	3234	2906	20.00
3	A'	3217	2891	25.61
4	A'	3202	2877	21.84
5	A'	3192	2868	34.78
6	A'	2614	2349	16.84
7	A'	1656	1488	3.77
8	A'	1643	1476	0.39
9	A'	1636	1470	1.36
10	A'	1622	1457	2.49
11	A'	1569	1410	1.02
12	A'	1559	1400	1.77
13	A'	1500	1348	2.28
14	A'	1406	1264	2.85
15	A'	1225	1101	3.25
16	A'	1133	1018	0.16
17	A'	1090	979	0.17
18	A'	1004	902	1.79
19	A'	961	864	5.97
20	A'	593	532	0.91
21	A'	408	367	0.96
22	A'	307	276	2.08
23	A'	137	123	7.09
24	A"	3282	2949	54.51
25	A"	3266	2935	55.59
26	A"	3250	2921	2.22
27	A"	3217	2890	9.84
28	A"	1644	1477	5.98
29	A"	1458	1310	0.16
30	A"	1439	1293	0.66
31	A"	1360	1222	0.00
32	A"	1252	1125	0.01
33	A"	1018	914	0.47
34	A"	860	773	0.00
35	A"	789	709	2.66
36	A"	431	387	1.55
37	A"	262	235	0.15
38	A"	123	111	0.19
39	A"	96	87	4.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.405	0.000
C2	1.426	0.958	0.000
C3	1.462	2.485	0.000
C4	-0.019	-1.130	0.000
N5	-2.447	-2.080	0.000
C6	-1.388	-1.673	0.000
H7	2.484	2.850	0.000
H8	-0.537	0.767	0.871
H9	-0.537	0.767	-0.871
H10	1.958	0.583	0.871
H11	1.958	0.583	-0.871
H12	0.966	2.889	-0.877
H13	0.966	2.889	0.877
H14	0.494	-1.519	-0.873
H15	0.494	-1.519	0.873

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5289	2.5425	1.5352	3.4881	2.4985	3.4851	1.0858	1.0858	2.1508	2.1508	2.8060	2.8060	2.1697	2.1697
C2	1.5289		1.5279	2.5386	4.9223	3.8515	2.1679	2.1559	2.1559	1.0878	1.0878	2.1708	2.1708	2.7862	2.7862
C3	2.5425	1.5279		3.9067	6.0105	5.0407	1.0850	2.7762	2.7762	2.1503	2.1503	1.0859	1.0859	4.2108	4.2108
C4	1.5352	2.5386	3.9067		2.6082	1.4729	4.7012	2.1512	2.1512	2.7572	2.7572	4.2301	4.2301	1.0845	1.0845
N5	3.4881	4.9223	6.0105	2.6082		1.1353	6.9730	3.5378	3.5378	5.2215	5.2215	6.0922	6.0922	3.1194	3.1194
C6	2.4985	3.8515	5.0407	1.4729	1.1353		5.9533	2.7268	2.7268	4.1285	4.1285	5.2076	5.2076	2.0804	2.0804
H7	3.4851	2.1679	1.0850	4.7012	6.9730	5.9533		3.7713	3.7713	2.4846	2.4846	1.7538	1.7538	4.8791	4.8791
H8	1.0858	2.1559	2.7762	2.1512	3.5378	2.7268	3.7713		1.7426	2.5025	3.0493	3.1336	2.6004	3.0549	2.5079
H9	1.0858	2.1559	2.7762	2.1512	3.5378	2.7268	3.7713	1.7426		3.0493	2.5025	2.6004	3.1336	2.5079	3.0549
H10	2.1508	1.0878	2.1503	2.7572	5.2215	4.1285	2.4846	2.5025	3.0493		1.7422	3.0597	2.5110	3.0990	2.5616
H11	2.1508	1.0878	2.1503	2.7572	5.2215	4.1285	2.4846	3.0493	2.5025	1.7422		2.5110	3.0597	2.5616	3.0990
H12	2.8060	2.1708	1.0859	4.2301	6.0922	5.2076	1.7538	3.1336	2.6004	3.0597	2.5110		1.7545	4.4333	4.7663
H13	2.8060	2.1708	1.0859	4.2301	6.0922	5.2076	1.7538	2.6004	3.1336	2.5110	3.0597	1.7545		4.7663	4.4333
H14	2.1697	2.7862	4.2108	1.0845	3.1194	2.0804	4.8791	3.0549	2.5079	3.0990	2.5616	4.4333	4.7663		1.7460
H15	2.1697	2.7862	4.2108	1.0845	3.1194	2.0804	4.8791	2.5079	3.0549	2.5616	3.0990	4.7663	4.4333	1.7460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.555	C1	C2	H10	109.406
C1	C2	H11	109.406	C1	C4	C6	112.304
C1	C4	H14	110.655	C1	C4	H15	110.655
C2	C1	C4	111.884	C2	C1	H8	109.922
C2	C1	H9	109.922	C2	C3	H7	111.002
C2	C3	H12	111.172	C2	C3	H13	111.172
C3	C2	H10	109.435	C3	C2	H11	109.435
C4	C1	H8	109.119	C4	C1	H9	109.119
C4	C6	N5	179.432	C6	C4	H14	107.909
C6	C4	H15	107.909	H7	C3	H12	107.782
H7	C3	H13	107.782	H8	C1	H9	106.733
H10	C2	H11	106.416	H12	C3	H13	107.770
H14	C4	H15	107.214

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: HF/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	-0.315
2	C	-0.313
3	C	-0.481
4	C	-0.360
5	N	-0.463
6	C	0.302
7	H	0.170
8	H	0.184
9	H	0.184
10	H	0.162
11	H	0.162
12	H	0.164
13	H	0.164
14	H	0.220
15	H	0.220

	x	y	Total
	3.921	1.911	4.362
CHELPG	3.901	1.890	4.335
AIM	-3.180	-1.154	3.383
ESP	3.931	1.905	4.368

	x	y	z
x	8.912	1.508	0.002
y	1.508	7.979	0.001
z	0.002	0.001	6.469

<r²>	257.731
(<r²>)^1/2	16.054

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)