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	hartrees
Energy at 0K	-250.619233
Energy at 298.15K	-250.628704
Nuclear repulsion energy	211.007275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3006	26.93
2	A'	3057	2939	32.63
3	A'	3046	2929	3.22
4	A'	3042	2924	19.30
5	A'	3027	2910	18.10
6	A'	2368	2276	13.51
7	A'	1504	1446	6.32
8	A'	1490	1433	0.86
9	A'	1480	1423	0.89
10	A'	1459	1403	2.80
11	A'	1406	1351	2.34
12	A'	1395	1341	0.31
13	A'	1350	1298	2.77
14	A'	1268	1219	2.36
15	A'	1124	1081	3.60
16	A'	1075	1034	0.22
17	A'	1032	992	0.69
18	A'	946	909	0.23
19	A'	907	872	2.40
20	A'	549	527	0.71
21	A'	382	367	0.85
22	A'	280	269	1.43
23	A'	125	121	5.60
24	A"	3121	3000	49.78
25	A"	3108	2988	9.91
26	A"	3087	2967	1.53
27	A"	3062	2944	6.87
28	A"	1493	1435	7.03
29	A"	1328	1276	0.12
30	A"	1309	1259	0.51
31	A"	1236	1188	0.09
32	A"	1131	1088	0.00
33	A"	928	892	0.99
34	A"	788	758	0.02
35	A"	731	703	5.11
36	A"	402	387	0.63
37	A"	245	235	0.09
38	A"	117	112	0.47
39	A"	88	85	3.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.407	0.000
C2	1.424	0.961	0.000
C3	1.460	2.487	0.000
C4	-0.022	-1.129	0.000
N5	-2.453	-2.091	0.000
C6	-1.375	-1.674	0.000
H7	2.489	2.859	0.000
H8	-0.545	0.773	0.878
H9	-0.545	0.773	-0.878
H10	1.962	0.580	0.878
H11	1.962	0.580	-0.878
H12	0.958	2.895	-0.884
H13	0.958	2.895	0.884
H14	0.506	-1.518	-0.879
H15	0.506	-1.518	0.879

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5277	2.5416	1.5362	3.5012	2.4940	3.4941	1.0962	1.0962	2.1562	2.1562	2.8087	2.8087	2.1758	2.1758
C2	1.5277		1.5263	2.5414	4.9342	3.8438	2.1763	2.1637	2.1637	1.0982	1.0982	2.1764	2.1764	2.7861	2.7861
C3	2.5416	1.5263		3.9082	6.0229	5.0351	1.0942	2.7805	2.7805	2.1590	2.1590	1.0954	1.0954	4.2101	4.2101
C4	1.5362	2.5414	3.9082		2.6149	1.4587	4.7127	2.1592	2.1592	2.7612	2.7612	4.2348	4.2348	1.0967	1.0967
N5	3.5012	4.9342	6.0229	2.6149		1.1563	6.9950	3.5516	3.5516	5.2341	5.2341	6.1055	6.1055	3.1396	3.1396
C6	2.4940	3.8438	5.0351	1.4587	1.1563		5.9563	2.7286	2.7286	4.1209	4.1209	5.2055	5.2055	2.0819	2.0819
H7	3.4941	2.1763	1.0942	4.7127	6.9950	5.9563		3.7855	3.7855	2.4988	2.4988	1.7686	1.7686	4.8850	4.8850
H8	1.0962	2.1637	2.7805	2.1592	3.5516	2.7286	3.7855		1.7557	2.5145	3.0667	3.1410	2.6005	3.0724	2.5202
H9	1.0962	2.1637	2.7805	2.1592	3.5516	2.7286	3.7855	1.7557		3.0667	2.5145	2.6005	3.1410	2.5202	3.0724
H10	2.1562	1.0982	2.1590	2.7612	5.2341	4.1209	2.4988	2.5145	3.0667		1.7552	3.0777	2.5238	3.0994	2.5533
H11	2.1562	1.0982	2.1590	2.7612	5.2341	4.1209	2.4988	3.0667	2.5145	1.7552		2.5238	3.0777	2.5533	3.0994
H12	2.8087	2.1764	1.0954	4.2348	6.1055	5.2055	1.7686	3.1410	2.6005	3.0777	2.5238		1.7677	4.4359	4.7735
H13	2.8087	2.1764	1.0954	4.2348	6.1055	5.2055	1.7686	2.6005	3.1410	2.5238	3.0777	1.7677		4.7735	4.4359
H14	2.1758	2.7861	4.2101	1.0967	3.1396	2.0819	4.8850	3.0724	2.5202	3.0994	2.5533	4.4359	4.7735		1.7588
H15	2.1758	2.7861	4.2101	1.0967	3.1396	2.0819	4.8850	2.5202	3.0724	2.5533	3.0994	4.7735	4.4359	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.657	C1	C2	H10	109.307
C1	C2	H11	109.307	C1	C4	C6	112.739
C1	C4	H14	110.343	C1	C4	H15	110.343
C2	C1	C4	112.090	C2	C1	H8	110.014
C2	C1	H9	110.014	C2	C3	H7	111.235
C2	C3	H12	111.169	C2	C3	H13	111.169
C3	C2	H10	109.627	C3	C2	H11	109.627
C4	C1	H8	109.070	C4	C1	H9	109.070
C4	C6	N5	179.225	C6	C4	H14	108.286
C6	C4	H15	108.286	H7	C3	H12	107.751
H7	C3	H13	107.751	H8	C1	H9	106.413
H10	C2	H11	106.102	H12	C3	H13	107.590
H14	C4	H15	106.626

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.222
2	C	-0.232
3	C	-0.449
4	C	-0.394
5	N	-0.334
6	C	0.290
7	H	0.144
8	H	0.148
9	H	0.148
10	H	0.129
11	H	0.129
12	H	0.144
13	H	0.144
14	H	0.178
15	H	0.178

	x	y	z	Total
	3.751	1.901	0.000	4.205
CHELPG
AIM
ESP

	x	y	z
x	9.751	1.827	0.000
y	1.827	9.080	0.000
z	0.000	0.000	6.959

<r²>	257.544
(<r²>)^1/2	16.048

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)