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	hartrees
Energy at 0K	-249.051723
Energy at 298.15K	-249.061568
Nuclear repulsion energy	211.388547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	2952	46.86
2	A'	3212	2916	16.11
3	A'	3190	2896	26.64
4	A'	3175	2883	18.95
5	A'	3163	2872	44.29
6	A'	2602	2362	18.57
7	A'	1610	1462	5.73
8	A'	1599	1452	0.20
9	A'	1591	1444	1.42
10	A'	1578	1433	3.44
11	A'	1542	1400	0.83
12	A'	1525	1384	2.28
13	A'	1472	1336	1.76
14	A'	1376	1249	5.29
15	A'	1212	1100	2.12
16	A'	1135	1031	0.08
17	A'	1091	990	0.20
18	A'	997	906	2.28
19	A'	959	871	5.00
20	A'	592	538	0.77
21	A'	409	371	0.88
22	A'	307	279	1.87
23	A'	137	124	6.44
24	A"	3264	2964	38.52
25	A"	3248	2949	58.74
26	A"	3229	2932	6.35
27	A"	3193	2900	10.94
28	A"	1596	1449	6.81
29	A"	1433	1301	0.15
30	A"	1415	1285	0.38
31	A"	1336	1213	0.00
32	A"	1228	1115	0.05
33	A"	1001	909	0.49
34	A"	850	772	0.01
35	A"	787	714	3.00
36	A"	432	392	1.05
37	A"	267	242	0.19
38	A"	125	114	0.20
39	A"	97	88	4.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.404	0.000
C2	1.421	0.964	0.000
C3	1.459	2.489	0.000
C4	-0.017	-1.128	0.000
N5	-2.444	-2.089	0.000
C6	-1.384	-1.677	0.000
H7	2.487	2.856	0.000
H8	-0.544	0.767	0.876
H9	-0.544	0.767	-0.876
H10	1.959	0.586	0.876
H11	1.959	0.586	-0.876
H12	0.959	2.897	-0.883
H13	0.959	2.897	0.883
H14	0.498	-1.522	-0.878
H15	0.498	-1.522	0.878

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5270	2.5447	1.5327	3.4908	2.4991	3.4925	1.0931	1.0931	2.1535	2.1535	2.8128	2.8128	2.1744	2.1744
C2	1.5270		1.5261	2.5385	4.9244	3.8519	2.1722	2.1600	2.1600	1.0951	1.0951	2.1745	2.1745	2.7930	2.7930
C3	2.5447	1.5261		3.9071	6.0155	5.0434	1.0918	2.7828	2.7828	2.1538	2.1538	1.0930	1.0930	4.2171	4.2171
C4	1.5327	2.5385	3.9071		2.6097	1.4727	4.7061	2.1534	2.1534	2.7588	2.7588	4.2347	4.2347	1.0912	1.0912
N5	3.4908	4.9244	6.0155	2.6097		1.1370	6.9830	3.5400	3.5400	5.2253	5.2253	6.1002	6.1002	3.1213	3.1213
C6	2.4991	3.8519	5.0434	1.4727	1.1370		5.9608	2.7285	2.7285	4.1306	4.1306	5.2140	5.2140	2.0820	2.0820
H7	3.4925	2.1722	1.0918	4.7061	6.9830	5.9608		3.7840	3.7840	2.4897	2.4897	1.7649	1.7649	4.8883	4.8883
H8	1.0931	2.1600	2.7828	2.1534	3.5400	2.7285	3.7840		1.7525	2.5091	3.0603	3.1447	2.6067	3.0659	2.5143
H9	1.0931	2.1600	2.7828	2.1534	3.5400	2.7285	3.7840	1.7525		3.0603	2.5091	2.6067	3.1447	2.5143	3.0659
H10	2.1535	1.0951	2.1538	2.7588	5.2253	4.1306	2.4897	2.5091	3.0603		1.7516	3.0708	2.5174	3.1073	2.5650
H11	2.1535	1.0951	2.1538	2.7588	5.2253	4.1306	2.4897	3.0603	2.5091	1.7516		2.5174	3.0708	2.5650	3.1073
H12	2.8128	2.1745	1.0930	4.2347	6.1002	5.2140	1.7649	3.1447	2.6067	3.0708	2.5174		1.7655	4.4425	4.7787
H13	2.8128	2.1745	1.0930	4.2347	6.1002	5.2140	1.7649	2.6067	3.1447	2.5174	3.0708	1.7655		4.7787	4.4425
H14	2.1744	2.7930	4.2171	1.0912	3.1213	2.0820	4.8883	3.0659	2.5143	3.1073	2.5650	4.4425	4.7787		1.7563
H15	2.1744	2.7930	4.2171	1.0912	3.1213	2.0820	4.8883	2.5143	3.0659	2.5650	3.1073	4.7787	4.4425	1.7563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.921	C1	C2	H10	109.329
C1	C2	H11	109.329	C1	C4	C6	112.494
C1	C4	H14	110.811	C1	C4	H15	110.811
C2	C1	C4	112.128	C2	C1	H8	109.949
C2	C1	H9	109.949	C2	C3	H7	111.063
C2	C3	H12	111.174	C2	C3	H13	111.174
C3	C2	H10	109.412	C3	C2	H11	109.412
C4	C1	H8	109.039	C4	C1	H9	109.039
C4	C6	N5	179.380	C6	C4	H14	107.661
C6	C4	H15	107.661	H7	C3	H12	107.764
H7	C3	H13	107.764	H8	C1	H9	106.574
H10	C2	H11	106.217	H12	C3	H13	107.738
H14	C4	H15	107.178

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG
1	C	-0.074	0.100
2	C	-0.103	0.151
3	C	-0.022	-0.183
4	C	0.016	-0.076
5	N	-0.168	-0.484
6	C	-0.071	0.336
7	H	0.036	0.048
8	H	0.048	-0.009
9	H	0.048	-0.009
10	H	0.030	-0.033
11	H	0.030	-0.033
12	H	0.034	0.039
13	H	0.034	0.039
14	H	0.081	0.058
15	H	0.081	0.058

	x	y	z	Total
	3.865	1.923	0.000	4.317
CHELPG
AIM
ESP

	x	y	z
x	9.224	1.526	0.000
y	1.526	8.556	0.000
z	0.000	0.000	6.742

<r²>	258.105
(<r²>)^1/2	16.066

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)