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	hartrees
Energy at 0K	-250.659246
Energy at 298.15K	-250.668706
Nuclear repulsion energy	211.061103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3012	30.35
2	A'	3074	2946	31.53
3	A'	3065	2937	3.57
4	A'	3054	2927	23.09
5	A'	3045	2918	22.11
6	A'	2374	2275	17.85
7	A'	1490	1428	9.91
8	A'	1477	1416	0.49
9	A'	1471	1409	1.18
10	A'	1449	1389	3.83
11	A'	1402	1343	1.26
12	A'	1395	1337	2.85
13	A'	1343	1287	1.64
14	A'	1258	1205	1.40
15	A'	1129	1082	3.39
16	A'	1089	1044	0.19
17	A'	1047	1003	1.04
18	A'	953	914	0.49
19	A'	913	875	2.34
20	A'	544	522	0.73
21	A'	386	370	0.80
22	A'	280	268	1.16
23	A'	125	120	6.21
24	A"	3135	3005	62.23
25	A"	3128	2997	2.36
26	A"	3107	2978	2.75
27	A"	3080	2952	6.79
28	A"	1478	1416	8.09
29	A"	1323	1267	0.12
30	A"	1304	1250	0.39
31	A"	1230	1178	0.04
32	A"	1126	1079	0.05
33	A"	925	886	0.58
34	A"	785	753	0.05
35	A"	728	697	4.38
36	A"	385	369	0.47
37	A"	240	230	0.12
38	A"	112	107	0.43
39	A"	83	80	4.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.408	0.000
C2	1.420	0.961	0.000
C3	1.458	2.484	0.000
C4	-0.019	-1.125	0.000
N5	-2.453	-2.091	0.000
C6	-1.372	-1.674	0.000
H7	2.491	2.854	0.000
H8	-0.546	0.774	0.880
H9	-0.546	0.774	-0.880
H10	1.959	0.579	0.880
H11	1.959	0.579	-0.880
H12	0.956	2.893	-0.886
H13	0.956	2.893	0.886
H14	0.507	-1.515	-0.883
H15	0.507	-1.515	0.883

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5241	2.5369	1.5328	3.5019	2.4929	3.4911	1.0984	1.0984	2.1546	2.1546	2.8061	2.8061	2.1753	2.1753
C2	1.5241		1.5230	2.5341	4.9313	3.8388	2.1749	2.1621	2.1621	1.1005	1.1005	2.1755	2.1755	2.7825	2.7825
C3	2.5369	1.5230		3.8991	6.0191	5.0292	1.0967	2.7776	2.7776	2.1573	2.1573	1.0981	1.0981	4.2037	4.2037
C4	1.5328	2.5341	3.8991		2.6189	1.4600	4.7043	2.1581	2.1581	2.7548	2.7548	4.2281	4.2281	1.0988	1.0988
N5	3.5019	4.9313	6.0191	2.6189		1.1590	6.9927	3.5527	3.5527	5.2317	5.2317	6.1032	6.1032	3.1418	3.1418
C6	2.4929	3.8388	5.0292	1.4600	1.1590		5.9515	2.7290	2.7290	4.1162	4.1162	5.2016	5.2016	2.0817	2.0817
H7	3.4911	2.1749	1.0967	4.7043	6.9927	5.9515		3.7845	3.7845	2.4969	2.4969	1.7727	1.7727	4.8787	4.8787
H8	1.0984	2.1621	2.7776	2.1581	3.5527	2.7290	3.7845		1.7602	2.5128	3.0678	3.1410	2.5971	3.0745	2.5191
H9	1.0984	2.1621	2.7776	2.1581	3.5527	2.7290	3.7845	1.7602		3.0678	2.5128	2.5971	3.1410	2.5191	3.0745
H10	2.1546	1.1005	2.1573	2.7548	5.2317	4.1162	2.4969	2.5128	3.0678		1.7595	3.0793	2.5224	3.0980	2.5479
H11	2.1546	1.1005	2.1573	2.7548	5.2317	4.1162	2.4969	3.0678	2.5128	1.7595		2.5224	3.0793	2.5479	3.0980
H12	2.8061	2.1755	1.0981	4.2281	6.1032	5.2016	1.7727	3.1410	2.5971	3.0793	2.5224		1.7729	4.4303	4.7704
H13	2.8061	2.1755	1.0981	4.2281	6.1032	5.2016	1.7727	2.5971	3.1410	2.5224	3.0793	1.7729		4.7704	4.4303
H14	2.1753	2.7825	4.2037	1.0988	3.1418	2.0817	4.8787	3.0745	2.5191	3.0980	2.5479	4.4303	4.7704		1.7650
H15	2.1753	2.7825	4.2037	1.0988	3.1418	2.0817	4.8787	2.5191	3.0745	2.5479	3.0980	4.7704	4.4303	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.725	C1	C2	H10	109.296
C1	C2	H11	109.296	C1	C4	C6	112.789
C1	C4	H14	110.422	C1	C4	H15	110.422
C2	C1	C4	111.990	C2	C1	H8	110.005
C2	C1	H9	110.005	C2	C3	H7	111.196
C2	C3	H12	111.163	C2	C3	H13	111.163
C3	C2	H10	109.579	C3	C2	H11	109.579
C4	C1	H8	109.091	C4	C1	H9	109.091
C4	C6	N5	179.054	C6	C4	H14	108.058
C6	C4	H15	108.058	H7	C3	H12	107.744
H7	C3	H13	107.744	H8	C1	H9	106.499
H10	C2	H11	106.153	H12	C3	H13	107.660
H14	C4	H15	106.871

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.448
2	C	0.677
3	C	0.428
4	C	0.802
5	N	-0.309
6	C	-0.162
7	H	-0.121
8	H	-0.333
9	H	-0.333
10	H	-0.285
11	H	-0.285
12	H	-0.111
13	H	-0.111
14	H	-0.153
15	H	-0.153

	x	y	z	Total
	3.956	2.004	0.000	4.435
CHELPG
AIM
ESP

	x	y	z
x	11.090	1.916	0.000
y	1.916	10.624	0.000
z	0.000	0.000	8.059

<r²>	257.904
(<r²>)^1/2	16.059

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)