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	hartrees
Energy at 0K	-250.613309
Energy at 298.15K	-250.622786
Nuclear repulsion energy	210.530581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3020	26.11
2	A'	3054	2947	32.67
3	A'	3046	2939	3.81
4	A'	3040	2934	20.33
5	A'	3026	2920	23.94
6	A'	2369	2286	13.70
7	A'	1481	1430	7.49
8	A'	1469	1418	0.54
9	A'	1462	1410	0.95
10	A'	1439	1389	3.83
11	A'	1399	1350	0.79
12	A'	1393	1344	1.83
13	A'	1342	1295	2.25
14	A'	1258	1214	3.00
15	A'	1124	1085	2.89
16	A'	1084	1046	0.16
17	A'	1041	1005	0.80
18	A'	952	918	0.43
19	A'	911	879	2.57
20	A'	544	525	0.93
21	A'	384	371	0.70
22	A'	280	270	0.98
23	A'	125	121	5.03
24	A"	3122	3013	45.16
25	A"	3108	2999	14.09
26	A"	3087	2979	2.93
27	A"	3061	2954	8.32
28	A"	1468	1417	7.85
29	A"	1319	1273	0.13
30	A"	1300	1255	0.33
31	A"	1225	1182	0.10
32	A"	1121	1082	0.06
33	A"	924	892	0.95
34	A"	789	761	0.06
35	A"	739	713	5.19
36	A"	393	379	0.15
37	A"	248	239	0.12
38	A"	117	113	0.42
39	A"	88	85	3.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.408	0.000
C2	1.419	0.970	0.000
C3	1.454	2.495	0.000
C4	-0.018	-1.127	0.000
N5	-2.451	-2.108	0.000
C6	-1.369	-1.683	0.000
H7	2.488	2.872	0.000
H8	-0.551	0.775	0.883
H9	-0.551	0.775	-0.883
H10	1.964	0.587	0.882
H11	1.964	0.587	-0.882
H12	0.949	2.907	-0.889
H13	0.949	2.907	0.889
H14	0.513	-1.519	-0.884
H15	0.513	-1.519	0.884

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5265	2.5431	1.5350	3.5124	2.4993	3.5013	1.1032	1.1032	2.1599	2.1599	2.8166	2.8166	2.1816	2.1816
C2	1.5265		1.5246	2.5422	4.9449	3.8488	2.1811	2.1681	2.1681	1.1051	1.1051	2.1820	2.1820	2.7929	2.7929
C3	2.5431	1.5246		3.9090	6.0358	5.0418	1.1007	2.7855	2.7855	2.1628	2.1628	1.1022	1.1022	4.2163	4.2163
C4	1.5350	2.5422	3.9090		2.6232	1.4612	4.7187	2.1629	2.1629	2.7639	2.7639	4.2419	4.2419	1.1033	1.1033
N5	3.5124	4.9449	6.0358	2.6232		1.1621	7.0134	3.5630	3.5630	5.2463	5.2463	6.1234	6.1234	3.1482	3.1482
C6	2.4993	3.8488	5.0418	1.4612	1.1621		5.9682	2.7360	2.7360	4.1273	4.1273	5.2179	5.2179	2.0859	2.0859
H7	3.5013	2.1811	1.1007	4.7187	7.0134	5.9682		3.7967	3.7967	2.5047	2.5047	1.7778	1.7778	4.8949	4.8949
H8	1.1032	2.1681	2.7855	2.1629	3.5630	2.7360	3.7967		1.7651	2.5221	3.0779	3.1519	2.6072	3.0846	2.5287
H9	1.1032	2.1681	2.7855	2.1629	3.5630	2.7360	3.7967	1.7651		3.0779	2.5221	2.6072	3.1519	2.5287	3.0846
H10	2.1599	1.1051	2.1628	2.7639	5.2463	4.1273	2.5047	2.5221	3.0779		1.7636	3.0900	2.5326	3.1074	2.5570
H11	2.1599	1.1051	2.1628	2.7639	5.2463	4.1273	2.5047	3.0779	2.5221	1.7636		2.5326	3.0900	2.5570	3.1074
H12	2.8166	2.1820	1.1022	4.2419	6.1234	5.2179	1.7778	3.1519	2.6072	3.0900	2.5326		1.7772	4.4475	4.7877
H13	2.8166	2.1820	1.1022	4.2419	6.1234	5.2179	1.7778	2.6072	3.1519	2.5326	3.0900	1.7772		4.7877	4.4475
H14	2.1816	2.7929	4.2163	1.1033	3.1482	2.0859	4.8949	3.0846	2.5287	3.1074	2.5570	4.4475	4.7877		1.7679
H15	2.1816	2.7929	4.2163	1.1033	3.1482	2.0859	4.8949	2.5287	3.0846	2.5570	3.1074	4.7877	4.4475	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.919	C1	C2	H10	109.275
C1	C2	H11	109.275	C1	C4	C6	113.032
C1	C4	H14	110.494	C1	C4	H15	110.494
C2	C1	C4	112.276	C2	C1	H8	110.022
C2	C1	H9	110.022	C2	C3	H7	111.337
C2	C3	H12	111.317	C2	C3	H13	111.317
C3	C2	H10	109.631	C3	C2	H11	109.631
C4	C1	H8	109.040	C4	C1	H9	109.040
C4	C6	N5	179.109	C6	C4	H14	108.040
C6	C4	H15	108.040	H7	C3	H12	107.611
H7	C3	H13	107.611	H8	C1	H9	106.252
H10	C2	H11	105.863	H12	C3	H13	107.448
H14	C4	H15	106.482

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B3PW91/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
1	C	-0.080
2	C	-0.109
3	C	-0.070
4	C	-0.020
5	N	-0.140
6	C	-0.079
7	H	0.044
8	H	0.055
9	H	0.055
10	H	0.039
11	H	0.039
12	H	0.047
13	H	0.047
14	H	0.086
15	H	0.086

	x	y	z	Total
	3.652	1.877	0.000	4.106
CHELPG
AIM
ESP

<r²>	258.604
(<r²>)^1/2	16.081

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)