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	hartrees
Energy at 0K	-250.622441
Energy at 298.15K	-250.631771
HF Energy	-250.622441
Nuclear repulsion energy	210.714448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3050	3007	38.63
2	A'	2993	2951	46.11
3	A'	2980	2938	2.31
4	A'	2976	2935	25.46
5	A'	2962	2920	21.73
6	A'	2279	2247	12.72
7	A'	1484	1463	7.14
8	A'	1470	1450	0.60
9	A'	1460	1440	0.75
10	A'	1441	1421	2.82
11	A'	1386	1367	2.03
12	A'	1366	1347	0.11
13	A'	1329	1311	3.11
14	A'	1256	1238	1.99
15	A'	1101	1086	3.38
16	A'	1038	1023	0.13
17	A'	993	979	1.17
18	A'	921	908	0.04
19	A'	884	872	1.86
20	A'	533	525	0.85
21	A'	378	373	0.72
22	A'	273	269	0.79
23	A'	120	119	5.50
24	A"	3045	3002	81.89
25	A"	3035	2992	3.36
26	A"	3011	2969	0.20
27	A"	2988	2946	8.42
28	A"	1472	1452	6.80
29	A"	1311	1292	0.09
30	A"	1291	1273	0.49
31	A"	1219	1202	0.03
32	A"	1116	1101	0.05
33	A"	918	905	0.50
34	A"	780	769	0.07
35	A"	722	712	4.17
36	A"	373	368	0.21
37	A"	235	231	0.09
38	A"	106	104	0.43
39	A"	75	74	3.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.407	0.000
C2	1.425	0.963	0.000
C3	1.458	2.493	0.000
C4	-0.019	-1.135	0.000
N5	-2.458	-2.087	0.000
C6	-1.372	-1.681	0.000
H7	2.486	2.868	0.000
H8	-0.545	0.771	0.878
H9	-0.545	0.771	-0.878
H10	1.963	0.582	0.878
H11	1.963	0.582	-0.878
H12	0.953	2.896	-0.884
H13	0.953	2.896	0.884
H14	0.511	-1.519	-0.880
H15	0.511	-1.519	0.880

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5303	2.5449	1.5413	3.5013	2.4983	3.4985	1.0959	1.0959	2.1577	2.1577	2.8086	2.8086	2.1783	2.1783
C2	1.5303		1.5297	2.5467	4.9381	3.8494	2.1804	2.1660	2.1660	1.0982	1.0982	2.1778	2.1778	2.7880	2.7880
C3	2.5449	1.5297		3.9161	6.0253	5.0426	1.0944	2.7835	2.7835	2.1629	2.1629	1.0956	1.0956	4.2148	4.2148
C4	1.5413	2.5467	3.9161		2.6188	1.4594	4.7218	2.1629	2.1629	2.7647	2.7647	4.2395	4.2395	1.0971	1.0971
N5	3.5013	4.9381	6.0253	2.6188		1.1597	6.9997	3.5491	3.5491	5.2382	5.2382	6.1030	6.1030	3.1488	3.1488
C6	2.4983	3.8494	5.0426	1.4594	1.1597		5.9650	2.7326	2.7326	4.1247	4.1247	5.2096	5.2096	2.0849	2.0849
H7	3.4985	2.1804	1.0944	4.7218	6.9997	5.9650		3.7891	3.7891	2.5048	2.5048	1.7701	1.7701	4.8913	4.8913
H8	1.0959	2.1660	2.7835	2.1629	3.5491	2.7326	3.7891		1.7568	2.5151	3.0679	3.1414	2.6003	3.0744	2.5217
H9	1.0959	2.1660	2.7835	2.1629	3.5491	2.7326	3.7891	1.7568		3.0679	2.5151	2.6003	3.1414	2.5217	3.0744
H10	2.1577	1.0982	2.1629	2.7647	5.2382	4.1247	2.5048	2.5151	3.0679		1.7566	3.0799	2.5257	3.1005	2.5536
H11	2.1577	1.0982	2.1629	2.7647	5.2382	4.1247	2.5048	3.0679	2.5151	1.7566		2.5257	3.0799	2.5536	3.1005
H12	2.8086	2.1778	1.0956	4.2395	6.1030	5.2096	1.7701	3.1414	2.6003	3.0799	2.5257		1.7686	4.4376	4.7755
H13	2.8086	2.1778	1.0956	4.2395	6.1030	5.2096	1.7701	2.6003	3.1414	2.5257	3.0799	1.7686		4.7755	4.4376
H14	2.1783	2.7880	4.2148	1.0971	3.1488	2.0849	4.8913	3.0744	2.5217	3.1005	2.5536	4.4376	4.7755		1.7603
H15	2.1783	2.7880	4.2148	1.0971	3.1488	2.0849	4.8913	2.5217	3.0744	2.5536	3.1005	4.7755	4.4376	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.658	C1	C2	H10	109.208
C1	C2	H11	109.208	C1	C4	C6	112.730
C1	C4	H14	110.268	C1	C4	H15	110.268
C2	C1	C4	112.142	C2	C1	H8	109.963
C2	C1	H9	109.963	C2	C3	H7	111.403
C2	C3	H12	111.011	C2	C3	H13	111.011
C3	C2	H10	109.665	C3	C2	H11	109.665
C4	C1	H8	109.077	C4	C1	H9	109.077
C4	C6	N5	177.731	C6	C4	H14	108.291
C6	C4	H15	108.291	H7	C3	H12	107.801
H7	C3	H13	107.801	H8	C1	H9	106.449
H10	C2	H11	106.230	H12	C3	H13	107.648
H14	C4	H15	106.785

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B97D3/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	-0.105
2	C	-0.123
3	C	-0.264
4	C	-0.114
5	N	-0.059
6	C	-0.108
7	H	0.088
8	H	0.085
9	H	0.085
10	H	0.072
11	H	0.072
12	H	0.083
13	H	0.083
14	H	0.103
15	H	0.103

	x	y	z	Total
	3.794	1.918	0.000	4.251
CHELPG
AIM
ESP

	x	y	z
x	10.890	2.021	0.000
y	2.021	10.372	0.000
z	0.000	0.000	7.733

<r²>	258.574
(<r²>)^1/2	16.080

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)