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	hartrees
Energy at 0K	-250.557694
Energy at 298.15K	-250.567186
HF Energy	-250.216536
Nuclear repulsion energy	211.354985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	2998	31.05
2	A'	3067	2942	26.37
3	A'	3056	2932	13.62
4	A'	3050	2926	18.52
5	A'	3036	2913	17.83
6	A'	2291	2198	5.08
7	A'	1525	1463	8.30
8	A'	1512	1451	0.95
9	A'	1502	1441	0.79
10	A'	1486	1425	2.93
11	A'	1426	1369	2.68
12	A'	1409	1352	0.31
13	A'	1367	1312	2.42
14	A'	1289	1237	1.49
15	A'	1135	1089	3.09
16	A'	1074	1030	0.11
17	A'	1029	987	0.82
18	A'	942	904	0.15
19	A'	910	873	2.29
20	A'	540	518	0.66
21	A'	385	369	0.71
22	A'	279	268	1.00
23	A'	125	120	5.75
24	A"	3120	2993	62.53
25	A"	3112	2985	2.85
26	A"	3091	2966	3.62
27	A"	3065	2940	6.15
28	A"	1515	1453	7.42
29	A"	1345	1290	0.09
30	A"	1326	1272	0.51
31	A"	1253	1202	0.01
32	A"	1148	1102	0.05
33	A"	941	903	0.46
34	A"	799	766	0.04
35	A"	742	712	3.66
36	A"	380	365	0.38
37	A"	245	235	0.10
38	A"	115	111	0.32
39	A"	88	85	3.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.406	0.000
C2	1.420	0.960	0.000
C3	1.449	2.484	0.000
C4	-0.013	-1.128	0.000
N5	-2.450	-2.084	0.000
C6	-1.367	-1.675	0.000
H7	2.472	2.858	0.000
H8	-0.541	0.768	0.875
H9	-0.541	0.768	-0.875
H10	1.955	0.582	0.875
H11	1.955	0.582	-0.875
H12	0.947	2.885	-0.880
H13	0.947	2.885	0.880
H14	0.511	-1.511	-0.877
H15	0.511	-1.511	0.877

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5244	2.5338	1.5335	3.4933	2.4895	3.4820	1.0909	1.0909	2.1488	2.1488	2.7961	2.7961	2.1684	2.1684
C2	1.5244		1.5243	2.5323	4.9240	3.8353	2.1701	2.1564	2.1564	1.0925	1.0925	2.1689	2.1689	2.7749	2.7749
C3	2.5338	1.5243		3.8967	6.0063	5.0228	1.0887	2.7705	2.7705	2.1532	2.1532	1.0899	1.0899	4.1962	4.1962
C4	1.5335	2.5323	3.8967		2.6180	1.4599	4.6971	2.1533	2.1533	2.7500	2.7500	4.2189	4.2189	1.0907	1.0907
N5	3.4933	4.9240	6.0063	2.6180		1.1582	6.9752	3.5415	3.5415	5.2229	5.2229	6.0835	6.0835	3.1407	3.1407
C6	2.4895	3.8353	5.0228	1.4599	1.1582		5.9401	2.7228	2.7228	4.1101	4.1101	5.1887	5.1887	2.0784	2.0784
H7	3.4820	2.1701	1.0887	4.6971	6.9752	5.9401		3.7704	3.7704	2.4922	2.4922	1.7609	1.7609	4.8684	4.8684
H8	1.0909	2.1564	2.7705	2.1533	3.5415	2.7228	3.7704		1.7506	2.5028	3.0540	3.1274	2.5882	3.0604	2.5093
H9	1.0909	2.1564	2.7705	2.1533	3.5415	2.7228	3.7704	1.7506		3.0540	2.5028	2.5882	3.1274	2.5093	3.0604
H10	2.1488	1.0925	2.1532	2.7500	5.2229	4.1101	2.4922	2.5028	3.0540		1.7496	3.0654	2.5134	3.0878	2.5430
H11	2.1488	1.0925	2.1532	2.7500	5.2229	4.1101	2.4922	3.0540	2.5028	1.7496		2.5134	3.0654	2.5430	3.0878
H12	2.7961	2.1689	1.0899	4.2189	6.0835	5.1887	1.7609	3.1274	2.5882	3.0654	2.5134		1.7603	4.4173	4.7539
H13	2.7961	2.1689	1.0899	4.2189	6.0835	5.1887	1.7609	2.5882	3.1274	2.5134	3.0654	1.7603		4.7539	4.4173
H14	2.1684	2.7749	4.1962	1.0907	3.1407	2.0784	4.8684	3.0604	2.5093	3.0878	2.5430	4.4173	4.7539		1.7535
H15	2.1684	2.7749	4.1962	1.0907	3.1407	2.0784	4.8684	2.5093	3.0604	2.5430	3.0878	4.7539	4.4173	1.7535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.426	C1	C2	H10	109.282
C1	C2	H11	109.282	C1	C4	C6	112.516
C1	C4	H14	110.302	C1	C4	H15	110.302
C2	C1	C4	111.815	C2	C1	H8	109.978
C2	C1	H9	109.978	C2	C3	H7	111.201
C2	C3	H12	111.036	C2	C3	H13	111.036
C3	C2	H10	109.636	C3	C2	H11	109.636
C4	C1	H8	109.108	C4	C1	H9	109.108
C4	C6	N5	178.659	C6	C4	H14	108.272
C6	C4	H15	108.272	H7	C3	H12	107.849
H7	C3	H13	107.849	H8	C1	H9	106.715
H10	C2	H11	106.396	H12	C3	H13	107.714
H14	C4	H15	106.990

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B2PLYP/cc-pVTZ

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	-0.161
2	C	-0.173
3	C	-0.306
4	C	-0.164
5	N	-0.086
6	C	-0.089
7	H	0.108
8	H	0.112
9	H	0.112
10	H	0.094
11	H	0.094
12	H	0.097
13	H	0.097
14	H	0.132
15	H	0.132

	x	y	z
x	10.365	1.815	0.000
y	1.815	9.902	0.000
z	0.000	0.000	7.518

<r²>	257.558
(<r²>)^1/2	16.049

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)