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	hartrees
Energy at 0K	-249.046676
Energy at 298.15K	-249.056493
Nuclear repulsion energy	211.665583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	2936	50.62
2	A'	3215	2902	19.79
3	A'	3198	2886	24.79
4	A'	3181	2871	22.01
5	A'	3172	2863	35.24
6	A'	2613	2358	17.46
7	A'	1639	1479	4.24
8	A'	1626	1468	0.38
9	A'	1619	1462	1.35
10	A'	1604	1448	2.73
11	A'	1556	1404	0.81
12	A'	1547	1396	2.21
13	A'	1489	1344	2.20
14	A'	1395	1259	2.62
15	A'	1219	1101	3.23
16	A'	1129	1019	0.14
17	A'	1086	980	0.18
18	A'	1001	903	1.75
19	A'	959	865	5.67
20	A'	592	534	0.90
21	A'	408	369	0.96
22	A'	307	277	2.07
23	A'	137	124	7.08
24	A"	3265	2947	50.63
25	A"	3250	2933	56.10
26	A"	3234	2919	2.29
27	A"	3199	2888	10.13
28	A"	1627	1469	6.07
29	A"	1448	1307	0.16
30	A"	1429	1290	0.59
31	A"	1350	1219	0.00
32	A"	1243	1122	0.02
33	A"	1011	913	0.49
34	A"	855	772	0.00
35	A"	786	709	2.86
36	A"	431	389	1.50
37	A"	262	237	0.15
38	A"	123	111	0.17
39	A"	96	86	4.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.405	0.000
C2	1.425	0.957	0.000
C3	1.465	2.484	0.000
C4	-0.020	-1.130	0.000
N5	-2.449	-2.078	0.000
C6	-1.389	-1.671	0.000
H7	2.488	2.847	0.000
H8	-0.537	0.767	0.872
H9	-0.537	0.767	-0.872
H10	1.958	0.581	0.871
H11	1.958	0.581	-0.871
H12	0.970	2.889	-0.877
H13	0.970	2.889	0.877
H14	0.491	-1.520	-0.874
H15	0.491	-1.520	0.874

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5285	2.5435	1.5348	3.4875	2.4979	3.4864	1.0862	1.0862	2.1506	2.1506	2.8072	2.8072	2.1704	2.1704
C2	1.5285		1.5275	2.5384	4.9215	3.8506	2.1686	2.1558	2.1558	1.0882	1.0882	2.1703	2.1703	2.7879	2.7879
C3	2.5435	1.5275		3.9071	6.0112	5.0411	1.0852	2.7779	2.7779	2.1500	2.1500	1.0861	1.0861	4.2126	4.2126
C4	1.5348	2.5384	3.9071		2.6072	1.4719	4.7019	2.1509	2.1509	2.7570	2.7570	4.2308	4.2308	1.0849	1.0849
N5	3.4875	4.9215	6.0112	2.6072		1.1354	6.9737	3.5371	3.5371	5.2206	5.2206	6.0933	6.0933	3.1172	3.1172
C6	2.4979	3.8506	5.0411	1.4719	1.1354		5.9537	2.7262	2.7262	4.1275	4.1275	5.2084	5.2084	2.0785	2.0785
H7	3.4864	2.1686	1.0852	4.7019	6.9737	5.9537		3.7733	3.7733	2.4849	2.4849	1.7541	1.7541	4.8812	4.8812
H8	1.0862	2.1558	2.7779	2.1509	3.5371	2.7262	3.7733		1.7431	2.5027	3.0497	3.1353	2.6022	3.0557	2.5083
H9	1.0862	2.1558	2.7779	2.1509	3.5371	2.7262	3.7733	1.7431		3.0497	2.5027	2.6022	3.1353	2.5083	3.0557
H10	2.1506	1.0882	2.1500	2.7570	5.2206	4.1275	2.4849	2.5027	3.0497		1.7422	3.0595	2.5107	3.1005	2.5630
H11	2.1506	1.0882	2.1500	2.7570	5.2206	4.1275	2.4849	3.0497	2.5027	1.7422		2.5107	3.0595	2.5630	3.1005
H12	2.8072	2.1703	1.0861	4.2308	6.0933	5.2084	1.7541	3.1353	2.6022	3.0595	2.5107		1.7547	4.4351	4.7682
H13	2.8072	2.1703	1.0861	4.2308	6.0933	5.2084	1.7541	2.6022	3.1353	2.5107	3.0595	1.7547		4.7682	4.4351
H14	2.1704	2.7879	4.2126	1.0849	3.1172	2.0785	4.8812	3.0557	2.5083	3.1005	2.5630	4.4351	4.7682		1.7472
H15	2.1704	2.7879	4.2126	1.0849	3.1172	2.0785	4.8812	2.5083	3.0557	2.5630	3.1005	4.7682	4.4351	1.7472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.672	C1	C2	H10	109.398
C1	C2	H11	109.398	C1	C4	C6	112.340
C1	C4	H14	110.716	C1	C4	H15	110.716
C2	C1	C4	111.922	C2	C1	H8	109.926
C2	C1	H9	109.926	C2	C3	H7	111.064
C2	C3	H12	111.150	C2	C3	H13	111.150
C3	C2	H10	109.410	C3	C2	H11	109.410
C4	C1	H8	109.101	C4	C1	H9	109.101
C4	C6	N5	179.416	C6	C4	H14	107.802
C6	C4	H15	107.802	H7	C3	H12	107.774
H7	C3	H13	107.774	H8	C1	H9	106.723
H10	C2	H11	106.354	H12	C3	H13	107.767
H14	C4	H15	107.263

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: HF/6-31G**

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	-0.218	0.093
2	C	-0.224	0.144
3	C	-0.336	-0.226
4	C	-0.251	-0.131
5	N	-0.464	-0.508
6	C	0.287	0.379
7	H	0.121	0.060
8	H	0.137	-0.003
9	H	0.137	-0.003
10	H	0.115	-0.025
11	H	0.115	-0.025
12	H	0.117	0.051
13	H	0.117	0.051
14	H	0.173	0.072
15	H	0.173	0.072

	x	y	z	Total
	3.938	1.927	0.000	4.384
CHELPG
AIM
ESP

	x	y	z
x	9.025	1.537	0.000
y	1.537	8.122	0.000
z	0.000	0.000	6.549

<r²>	257.702
(<r²>)^1/2	16.053

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)