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	hartrees
Energy at 0K	-248.921343
Energy at 298.15K	-248.931179
Nuclear repulsion energy	211.345693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	2944	48.33
2	A'	3211	2899	25.69
3	A'	3199	2889	20.23
4	A'	3187	2877	22.97
5	A'	3174	2866	33.93
6	A'	2550	2302	18.80
7	A'	1669	1507	10.17
8	A'	1656	1495	1.03
9	A'	1652	1492	1.85
10	A'	1638	1479	4.29
11	A'	1583	1429	5.06
12	A'	1542	1392	0.71
13	A'	1514	1367	3.27
14	A'	1441	1301	0.26
15	A'	1239	1118	6.87
16	A'	1141	1030	0.11
17	A'	1092	986	0.45
18	A'	1016	917	1.17
19	A'	968	874	8.58
20	A'	590	533	2.20
21	A'	414	374	0.97
22	A'	308	278	1.17
23	A'	139	125	6.41
24	A"	3265	2948	83.89
25	A"	3255	2939	18.48
26	A"	3235	2921	2.81
27	A"	3202	2891	9.42
28	A"	1657	1496	8.97
29	A"	1464	1322	0.20
30	A"	1450	1309	0.43
31	A"	1378	1245	0.00
32	A"	1279	1154	0.13
33	A"	1045	943	0.67
34	A"	886	800	0.08
35	A"	811	732	4.45
36	A"	418	378	0.17
37	A"	253	228	0.11
38	A"	119	107	0.19
39	A"	93	84	4.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.408	0.000
C2	1.432	0.951	0.000
C3	1.478	2.481	0.000
C4	-0.030	-1.132	0.000
N5	-2.464	-2.075	0.000
C6	-1.391	-1.668	0.000
H7	2.501	2.840	0.000
H8	-0.532	0.775	0.871
H9	-0.532	0.775	-0.871
H10	1.962	0.573	0.871
H11	1.962	0.573	-0.871
H12	0.984	2.887	-0.877
H13	0.984	2.887	0.877
H14	0.490	-1.514	-0.872
H15	0.490	-1.514	0.872

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5320	2.5464	1.5397	3.4976	2.4989	3.4886	1.0850	1.0850	2.1530	2.1530	2.8076	2.8076	2.1663	2.1663
C2	1.5320		1.5308	2.5446	4.9331	3.8514	2.1703	2.1563	2.1563	1.0870	1.0870	2.1717	2.1717	2.7792	2.7792
C3	2.5464	1.5308		3.9148	6.0246	5.0448	1.0838	2.7769	2.7769	2.1523	2.1523	1.0848	1.0848	4.2068	4.2068
C4	1.5397	2.5446	3.9148		2.6106	1.4637	4.7093	2.1559	2.1559	2.7625	2.7625	4.2360	4.2360	1.0845	1.0845
N5	3.4976	4.9331	6.0246	2.6106		1.1469	6.9859	3.5513	3.5513	5.2305	5.2305	6.1053	6.1053	3.1305	3.1305
C6	2.4989	3.8514	5.0448	1.4637	1.1469		5.9558	2.7324	2.7324	4.1264	4.1264	5.2113	5.2113	2.0794	2.0794
H7	3.4886	2.1703	1.0838	4.7093	6.9859	5.9558		3.7712	3.7712	2.4874	2.4874	1.7522	1.7522	4.8745	4.8745
H8	1.0850	2.1563	2.7769	2.1559	3.5513	2.7324	3.7712		1.7424	2.5024	3.0491	3.1327	2.5998	3.0534	2.5070
H9	1.0850	2.1563	2.7769	2.1559	3.5513	2.7324	3.7712	1.7424		3.0491	2.5024	2.5998	3.1327	2.5070	3.0534
H10	2.1530	1.0870	2.1523	2.7625	5.2305	4.1264	2.4874	2.5024	3.0491		1.7419	3.0597	2.5115	3.0920	2.5540
H11	2.1530	1.0870	2.1523	2.7625	5.2305	4.1264	2.4874	3.0491	2.5024	1.7419		2.5115	3.0597	2.5540	3.0920
H12	2.8076	2.1717	1.0848	4.2360	6.1053	5.2113	1.7522	3.1327	2.5998	3.0597	2.5115		1.7533	4.4283	4.7610
H13	2.8076	2.1717	1.0848	4.2360	6.1053	5.2113	1.7522	2.5998	3.1327	2.5115	3.0597	1.7533		4.7610	4.4283
H14	2.1663	2.7792	4.2068	1.0845	3.1305	2.0794	4.8745	3.0534	2.5070	3.0920	2.5540	4.4283	4.7610		1.7436
H15	2.1663	2.7792	4.2068	1.0845	3.1305	2.0794	4.8745	2.5070	3.0534	2.5540	3.0920	4.7610	4.4283	1.7436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.483	C1	C2	H10	109.407
C1	C2	H11	109.407	C1	C4	C6	112.590
C1	C4	H14	110.073	C1	C4	H15	110.073
C2	C1	C4	111.868	C2	C1	H8	109.789
C2	C1	H9	109.789	C2	C3	H7	111.052
C2	C3	H12	111.105	C2	C3	H13	111.105
C3	C2	H10	109.435	C3	C2	H11	109.435
C4	C1	H8	109.220	C4	C1	H9	109.220
C4	C6	N5	179.281	C6	C4	H14	108.460
C6	C4	H15	108.460	H7	C3	H12	107.797
H7	C3	H13	107.797	H8	C1	H9	106.820
H10	C2	H11	106.494	H12	C3	H13	107.828
H14	C4	H15	107.008

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	CHELPG
1	C	-0.291	0.127
2	C	-0.307	0.129
3	C	-0.453	-0.257
4	C	-0.320	-0.254
5	N	-0.324	-0.553
6	C	0.119	0.482
7	H	0.160	0.069
8	H	0.178	-0.007
9	H	0.178	-0.007
10	H	0.157	-0.016
11	H	0.157	-0.016
12	H	0.156	0.060
13	H	0.156	0.060
14	H	0.217	0.092
15	H	0.217	0.092

	x	y	z	Total
	4.009	1.939	0.000	4.454
CHELPG	3.984	1.911	0.000	4.418
AIM
ESP

	x	y	z
x	8.981	1.560	0.000
y	1.560	7.875	0.000
z	0.000	0.000	6.394

<r²>	258.734
(<r²>)^1/2	16.085

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)