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	hartrees
Energy at 0K	-250.619128
Energy at 298.15K	-250.628459
HF Energy	-250.619128
Nuclear repulsion energy	210.543936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3009	39.11
2	A'	2996	2953	45.89
3	A'	2983	2940	1.47
4	A'	2978	2935	26.58
5	A'	2964	2921	22.25
6	A'	2285	2252	13.25
7	A'	1487	1465	8.81
8	A'	1474	1453	0.78
9	A'	1464	1443	0.99
10	A'	1445	1424	3.36
11	A'	1389	1369	2.73
12	A'	1370	1350	0.17
13	A'	1332	1313	3.30
14	A'	1258	1240	1.36
15	A'	1102	1086	3.71
16	A'	1037	1022	0.14
17	A'	993	979	1.17
18	A'	923	909	0.03
19	A'	886	873	2.16
20	A'	534	527	1.21
21	A'	379	374	0.70
22	A'	275	271	0.66
23	A'	122	120	5.61
24	A"	3049	3005	84.86
25	A"	3039	2995	1.68
26	A"	3016	2972	0.18
27	A"	2992	2949	8.56
28	A"	1475	1454	7.88
29	A"	1313	1294	0.14
30	A"	1294	1276	0.53
31	A"	1221	1203	0.02
32	A"	1119	1103	0.05
33	A"	921	908	0.57
34	A"	783	772	0.07
35	A"	726	715	3.80
36	A"	374	369	0.11
37	A"	236	232	0.11
38	A"	103	102	0.33
39	A"	74	73	3.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.407	0.000
C2	1.427	0.962	0.000
C3	1.462	2.493	0.000
C4	-0.020	-1.135	0.000
N5	-2.462	-2.087	0.000
C6	-1.374	-1.681	0.000
H7	2.492	2.867	0.000
H8	-0.544	0.772	0.880
H9	-0.544	0.772	-0.880
H10	1.965	0.580	0.880
H11	1.965	0.580	-0.880
H12	0.957	2.898	-0.885
H13	0.957	2.898	0.885
H14	0.509	-1.521	-0.881
H15	0.509	-1.521	0.881

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5316	2.5468	1.5426	3.5047	2.5001	3.5012	1.0970	1.0970	2.1597	2.1597	2.8113	2.8113	2.1804	2.1804
C2	1.5316		1.5308	2.5487	4.9422	3.8520	2.1818	2.1675	2.1675	1.0993	1.0993	2.1799	2.1799	2.7905	2.7905
C3	2.5468	1.5308		3.9191	6.0309	5.0463	1.0956	2.7855	2.7855	2.1644	2.1644	1.0968	1.0968	4.2184	4.2184
C4	1.5426	2.5487	3.9191		2.6204	1.4599	4.7252	2.1649	2.1649	2.7673	2.7673	4.2433	4.2433	1.0981	1.0981
N5	3.5047	4.9422	6.0309	2.6204		1.1607	7.0057	3.5535	3.5535	5.2425	5.2425	6.1094	6.1094	3.1501	3.1501
C6	2.5001	3.8520	5.0463	1.4599	1.1607		5.9691	2.7353	2.7353	4.1277	4.1277	5.2142	5.2142	2.0856	2.0856
H7	3.5012	2.1818	1.0956	4.7252	7.0057	5.9691		3.7919	3.7919	2.5060	2.5060	1.7719	1.7719	4.8950	4.8950
H8	1.0970	2.1675	2.7855	2.1649	3.5535	2.7353	3.7919		1.7596	2.5165	3.0705	3.1446	2.6025	3.0773	2.5236
H9	1.0970	2.1675	2.7855	2.1649	3.5535	2.7353	3.7919	1.7596		3.0705	2.5165	2.6025	3.1446	2.5236	3.0773
H10	2.1597	1.0993	2.1644	2.7673	5.2425	4.1277	2.5060	2.5165	3.0705		1.7592	3.0826	2.5273	3.1041	2.5562
H11	2.1597	1.0993	2.1644	2.7673	5.2425	4.1277	2.5060	3.0705	2.5165	1.7592		2.5273	3.0826	2.5562	3.1041
H12	2.8113	2.1799	1.0968	4.2433	6.1094	5.2142	1.7719	3.1446	2.6025	3.0826	2.5273		1.7709	4.4416	4.7800
H13	2.8113	2.1799	1.0968	4.2433	6.1094	5.2142	1.7719	2.6025	3.1446	2.5273	3.0826	1.7709		4.7800	4.4416
H14	2.1804	2.7905	4.2184	1.0981	3.1501	2.0856	4.8950	3.0773	2.5236	3.1041	2.5562	4.4416	4.7800		1.7626
H15	2.1804	2.7905	4.2184	1.0981	3.1501	2.0856	4.8950	2.5236	3.0773	2.5562	3.1041	4.7800	4.4416	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.537	C1	C2	H10	109.249
C1	C2	H11	109.249	C1	C4	C6	112.717
C1	C4	H14	110.173	C1	C4	H15	110.173
C2	C1	C4	112.007	C2	C1	H8	109.990
C2	C1	H9	109.990	C2	C3	H7	111.257
C2	C3	H12	111.037	C2	C3	H13	111.037
C3	C2	H10	109.661	C3	C2	H11	109.661
C4	C1	H8	109.032	C4	C1	H9	109.032
C4	C6	N5	178.523	C6	C4	H14	108.412
C6	C4	H15	108.412	H7	C3	H12	107.842
H7	C3	H13	107.842	H8	C1	H9	106.636
H10	C2	H11	106.288	H12	C3	H13	107.665
H14	C4	H15	106.752

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B97D3/TZVP

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	-0.240
2	C	-0.146
3	C	-0.328
4	C	-0.233
5	N	-0.088
6	C	-0.012
7	H	0.122
8	H	0.117
9	H	0.117
10	H	0.097
11	H	0.097
12	H	0.108
13	H	0.108
14	H	0.141
15	H	0.141

	x	y	z	Total
	3.852	1.938	0.000	4.312
CHELPG
AIM
ESP

	x	y	z
x	10.886	2.018	0.000
y	2.018	10.071	0.000
z	0.000	0.000	7.666

<r²>	259.130
(<r²>)^1/2	16.098

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)