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	hartrees
Energy at 0K	-250.561763
Energy at 298.15K	-250.571293
Nuclear repulsion energy	210.494442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	2991	33.33
2	A'	3082	2917	39.25
3	A'	3071	2907	3.01
4	A'	3068	2904	21.14
5	A'	3052	2889	23.14
6	A'	2346	2221	14.24
7	A'	1561	1477	13.48
8	A'	1548	1465	2.13
9	A'	1542	1460	0.95
10	A'	1524	1442	5.48
11	A'	1467	1389	7.12
12	A'	1425	1349	0.29
13	A'	1398	1323	3.23
14	A'	1328	1258	0.93
15	A'	1159	1097	8.32
16	A'	1102	1043	0.38
17	A'	1056	1000	0.58
18	A'	965	914	0.12
19	A'	932	883	4.75
20	A'	548	519	2.26
21	A'	393	372	0.78
22	A'	284	268	0.67
23	A'	128	121	5.21
24	A"	3155	2986	63.17
25	A"	3139	2972	12.96
26	A"	3114	2947	0.94
27	A"	3090	2925	8.10
28	A"	1550	1468	11.09
29	A"	1362	1289	0.18
30	A"	1349	1277	0.46
31	A"	1280	1211	0.12
32	A"	1179	1116	0.06
33	A"	970	919	1.32
34	A"	826	782	0.14
35	A"	761	721	7.11
36	A"	387	367	0.00
37	A"	239	227	0.07
38	A"	113	107	0.38
39	A"	86	81	3.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.412	0.000
C2	1.432	0.955	0.000
C3	1.478	2.483	0.000
C4	-0.029	-1.128	0.000
N5	-2.475	-2.088	0.000
C6	-1.382	-1.672	0.000
H7	2.509	2.848	0.000
H8	-0.539	0.784	0.879
H9	-0.539	0.784	-0.879
H10	1.966	0.570	0.879
H11	1.966	0.570	-0.879
H12	0.979	2.892	-0.884
H13	0.979	2.892	0.884
H14	0.504	-1.509	-0.879
H15	0.504	-1.509	0.879

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5311	2.5443	1.5408	3.5182	2.5006	3.4969	1.0962	1.0962	2.1594	2.1594	2.8088	2.8088	2.1725	2.1725
C2	1.5311		1.5289	2.5444	4.9520	3.8491	2.1782	2.1646	2.1646	1.0982	1.0982	2.1771	2.1771	2.7759	2.7759
C3	2.5443	1.5289		3.9134	6.0436	5.0441	1.0936	2.7802	2.7802	2.1609	2.1609	1.0949	1.0949	4.2025	4.2025
C4	1.5408	2.5444	3.9134		2.6272	1.4575	4.7174	2.1653	2.1653	2.7638	2.7638	4.2380	4.2380	1.0967	1.0967
N5	3.5182	4.9520	6.0436	2.6272		1.1697	7.0148	3.5736	3.5736	5.2499	5.2499	6.1248	6.1248	3.1595	3.1595
C6	2.5006	3.8491	5.0441	1.4575	1.1697		5.9639	2.7412	2.7412	4.1239	4.1239	5.2137	5.2137	2.0871	2.0871
H7	3.4969	2.1782	1.0936	4.7174	7.0148	5.9639		3.7847	3.7847	2.5011	2.5011	1.7682	1.7682	4.8763	4.8763
H8	1.0962	2.1646	2.7802	2.1653	3.5736	2.7412	3.7847		1.7588	2.5140	3.0678	3.1397	2.5976	3.0722	2.5191
H9	1.0962	2.1646	2.7802	2.1653	3.5736	2.7412	3.7847	1.7588		3.0678	2.5140	2.5976	3.1397	2.5191	3.0722
H10	2.1594	1.0982	2.1609	2.7638	5.2499	4.1239	2.5011	2.5140	3.0678		1.7577	3.0781	2.5232	3.0906	2.5419
H11	2.1594	1.0982	2.1609	2.7638	5.2499	4.1239	2.5011	3.0678	2.5140	1.7577		2.5232	3.0781	2.5419	3.0906
H12	2.8088	2.1771	1.0949	4.2380	6.1248	5.2137	1.7682	3.1397	2.5976	3.0781	2.5232		1.7684	4.4269	4.7652
H13	2.8088	2.1771	1.0949	4.2380	6.1248	5.2137	1.7682	2.5976	3.1397	2.5232	3.0781	1.7684		4.7652	4.4269
H14	2.1725	2.7759	4.2025	1.0967	3.1595	2.0871	4.8763	3.0722	2.5191	3.0906	2.5419	4.4269	4.7652		1.7584
H15	2.1725	2.7759	4.2025	1.0967	3.1595	2.0871	4.8763	2.5191	3.0722	2.5419	3.0906	4.7652	4.4269	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.505	C1	C2	H10	109.321
C1	C2	H11	109.321	C1	C4	C6	112.991
C1	C4	H14	109.764	C1	C4	H15	109.764
C2	C1	C4	111.848	C2	C1	H8	109.845
C2	C1	H9	109.845	C2	C3	H7	111.231
C2	C3	H12	111.069	C2	C3	H13	111.069
C3	C2	H10	109.595	C3	C2	H11	109.595
C4	C1	H8	109.237	C4	C1	H9	109.237
C4	C6	N5	178.957	C6	C4	H14	108.769
C6	C4	H15	108.769	H7	C3	H12	107.796
H7	C3	H13	107.796	H8	C1	H9	106.690
H10	C2	H11	106.313	H12	C3	H13	107.718
H14	C4	H15	106.573

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: mPW1PW91/6-31G

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
1	C	-0.302
2	C	-0.313
3	C	-0.490
4	C	-0.374
5	N	-0.314
6	C	0.156
7	H	0.169
8	H	0.183
9	H	0.183
10	H	0.164
11	H	0.164
12	H	0.167
13	H	0.167
14	H	0.220
15	H	0.220

	x	y	z	Total
	3.810	1.891	0.000	4.253
CHELPG
AIM
ESP

	x	y	z
x	9.379	1.755	0.000
y	1.755	8.277	0.000
z	0.000	0.000	6.530

<r²>	258.974
(<r²>)^1/2	16.093

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)