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	hartrees
Energy at 0K	-250.571141
Energy at 298.15K	-250.580584
Nuclear repulsion energy	211.289087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3008	28.09
2	A'	3075	2936	34.31
3	A'	3065	2927	3.13
4	A'	3062	2924	19.31
5	A'	3047	2909	19.42
6	A'	2392	2283	12.81
7	A'	1517	1448	6.37
8	A'	1504	1436	0.98
9	A'	1495	1427	0.93
10	A'	1472	1406	3.23
11	A'	1420	1356	2.45
12	A'	1408	1344	0.83
13	A'	1355	1294	2.74
14	A'	1270	1213	1.43
15	A'	1130	1079	4.29
16	A'	1083	1034	0.27
17	A'	1041	994	0.78
18	A'	953	910	0.31
19	A'	913	872	2.99
20	A'	543	518	0.89
21	A'	381	363	0.78
22	A'	276	264	1.23
23	A'	124	118	5.58
24	A"	3143	3001	49.40
25	A"	3129	2987	15.18
26	A"	3108	2967	1.21
27	A"	3084	2945	7.96
28	A"	1506	1438	7.82
29	A"	1332	1272	0.12
30	A"	1312	1253	0.73
31	A"	1239	1183	0.09
32	A"	1134	1083	0.00
33	A"	931	889	1.12
34	A"	789	754	0.03
35	A"	734	701	5.15
36	A"	395	377	0.41
37	A"	245	233	0.08
38	A"	114	109	0.52
39	A"	88	84	3.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.409	0.000
C2	1.421	0.960	0.000
C3	1.459	2.481	0.000
C4	-0.021	-1.123	0.000
N5	-2.452	-2.092	0.000
C6	-1.372	-1.672	0.000
H7	2.485	2.853	0.000
H8	-0.543	0.776	0.877
H9	-0.543	0.776	-0.877
H10	1.957	0.577	0.876
H11	1.957	0.577	-0.876
H12	0.957	2.888	-0.882
H13	0.957	2.888	0.882
H14	0.507	-1.510	-0.878
H15	0.507	-1.510	0.878

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5239	2.5339	1.5327	3.5028	2.4927	3.4857	1.0944	1.0944	2.1512	2.1512	2.7997	2.7997	2.1708	2.1708
C2	1.5239		1.5221	2.5332	4.9309	3.8374	2.1723	2.1587	2.1587	1.0963	1.0963	2.1709	2.1709	2.7762	2.7762
C3	2.5339	1.5221		3.8962	6.0174	5.0260	1.0920	2.7720	2.7720	2.1548	2.1548	1.0934	1.0934	4.1963	4.1963
C4	1.5327	2.5332	3.8962		2.6173	1.4582	4.7004	2.1558	2.1558	2.7516	2.7516	4.2220	4.2220	1.0949	1.0949
N5	3.5028	4.9309	6.0174	2.6173		1.1592	6.9882	3.5549	3.5549	5.2283	5.2283	6.0993	6.0993	3.1407	3.1407
C6	2.4927	3.8374	5.0260	1.4582	1.1592		5.9461	2.7290	2.7290	4.1121	4.1121	5.1958	5.1958	2.0798	2.0798
H7	3.4857	2.1723	1.0920	4.7004	6.9882	5.9461		3.7757	3.7757	2.4958	2.4958	1.7650	1.7650	4.8711	4.8711
H8	1.0944	2.1587	2.7720	2.1558	3.5549	2.7290	3.7757		1.7536	2.5083	3.0601	3.1314	2.5908	3.0670	2.5154
H9	1.0944	2.1587	2.7720	2.1558	3.5549	2.7290	3.7757	1.7536		3.0601	2.5083	2.5908	3.1314	2.5154	3.0670
H10	2.1512	1.0963	2.1548	2.7516	5.2283	4.1121	2.4958	2.5083	3.0601		1.7524	3.0716	2.5185	3.0884	2.5418
H11	2.1512	1.0963	2.1548	2.7516	5.2283	4.1121	2.4958	3.0601	2.5083	1.7524		2.5185	3.0716	2.5418	3.0884
H12	2.7997	2.1709	1.0934	4.2220	6.0993	5.1958	1.7650	3.1314	2.5908	3.0716	2.5185		1.7643	4.4214	4.7589
H13	2.7997	2.1709	1.0934	4.2220	6.0993	5.1958	1.7650	2.5908	3.1314	2.5185	3.0716	1.7643		4.7589	4.4214
H14	2.1708	2.7762	4.1963	1.0949	3.1407	2.0798	4.8711	3.0670	2.5154	3.0884	2.5418	4.4214	4.7589		1.7561
H15	2.1708	2.7762	4.1963	1.0949	3.1407	2.0798	4.8711	2.5154	3.0670	2.5418	3.0884	4.7589	4.4214	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.580	C1	C2	H10	109.280
C1	C2	H11	109.280	C1	C4	C6	112.883
C1	C4	H14	110.297	C1	C4	H15	110.297
C2	C1	C4	111.941	C2	C1	H8	109.981
C2	C1	H9	109.981	C2	C3	H7	111.341
C2	C3	H12	111.146	C2	C3	H13	111.146
C3	C2	H10	109.690	C3	C2	H11	109.690
C4	C1	H8	109.149	C4	C1	H9	109.149
C4	C6	N5	179.131	C6	C4	H14	108.253
C6	C4	H15	108.253	H7	C3	H12	107.730
H7	C3	H13	107.730	H8	C1	H9	106.482
H10	C2	H11	106.113	H12	C3	H13	107.571
H14	C4	H15	106.631

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B1B95/6-31G**

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	-0.222
2	C	-0.226
3	C	-0.365
4	C	-0.283
5	N	-0.465
6	C	0.318
7	H	0.126
8	H	0.140
9	H	0.140
10	H	0.120
11	H	0.120
12	H	0.126
13	H	0.126
14	H	0.172
15	H	0.172

	x	y	z	Total
	3.714	1.890	0.000	4.167
CHELPG
AIM
ESP

	x	y	z
x	9.549	1.817	0.000
y	1.817	8.680	0.000
z	0.000	0.000	6.709

<r²>	256.915
(<r²>)^1/2	16.029

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)