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	hartrees
Energy at 0K	-250.643174
Energy at 298.15K	-250.652644
Nuclear repulsion energy	212.306768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	2999	29.74
2	A'	3071	2939	31.04
3	A'	3061	2930	4.81
4	A'	3055	2924	21.81
5	A'	3041	2911	18.76
6	A'	2388	2286	15.51
7	A'	1511	1446	9.55
8	A'	1498	1433	0.93
9	A'	1488	1424	0.82
10	A'	1469	1406	3.45
11	A'	1412	1352	3.26
12	A'	1403	1343	0.50
13	A'	1355	1297	2.35
14	A'	1274	1219	1.10
15	A'	1132	1083	3.53
16	A'	1083	1037	0.15
17	A'	1040	995	0.99
18	A'	951	910	0.29
19	A'	912	873	2.40
20	A'	547	523	0.66
21	A'	380	363	0.76
22	A'	274	263	1.17
23	A'	123	118	5.83
24	A"	3127	2993	59.22
25	A"	3118	2984	4.37
26	A"	3097	2964	2.13
27	A"	3070	2938	6.39
28	A"	1498	1434	8.12
29	A"	1333	1275	0.08
30	A"	1313	1256	0.59
31	A"	1241	1188	0.04
32	A"	1136	1087	0.02
33	A"	930	890	0.71
34	A"	788	754	0.03
35	A"	732	701	4.66
36	A"	393	376	0.39
37	A"	240	230	0.10
38	A"	115	110	0.60
39	A"	86	83	3.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.406	0.000
C2	1.417	0.952	0.000
C3	1.454	2.469	0.000
C4	-0.022	-1.120	0.000
N5	-2.441	-2.075	0.000
C6	-1.369	-1.663	0.000
H7	2.476	2.841	0.000
H8	-0.540	0.772	0.873
H9	-0.540	0.772	-0.873
H10	1.950	0.571	0.873
H11	1.950	0.571	-0.873
H12	0.954	2.873	-0.879
H13	0.954	2.873	0.879
H14	0.501	-1.507	-0.875
H15	0.501	-1.507	0.875

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5182	2.5237	1.5270	3.4802	2.4814	3.4725	1.0898	1.0898	2.1426	2.1426	2.7869	2.7869	2.1626	2.1626
C2	1.5182		1.5173	2.5230	4.9031	3.8211	2.1654	2.1502	2.1502	1.0917	1.0917	2.1625	2.1625	2.7659	2.7659
C3	2.5237	1.5173		3.8811	5.9845	5.0046	1.0877	2.7603	2.7603	2.1474	2.1474	1.0890	1.0890	4.1810	4.1810
C4	1.5270	2.5230	3.8811		2.6002	1.4524	4.6831	2.1475	2.1475	2.7403	2.7403	4.2039	4.2039	1.0902	1.0902
N5	3.4802	4.9031	5.9845	2.6002		1.1479	6.9525	3.5323	3.5323	5.1996	5.1996	6.0641	6.0641	3.1214	3.1214
C6	2.4814	3.8211	5.0046	1.4524	1.1479		5.9222	2.7165	2.7165	4.0948	4.0948	5.1717	5.1717	2.0708	2.0708
H7	3.4725	2.1654	1.0877	4.6831	6.9525	5.9222		3.7604	3.7604	2.4883	2.4883	1.7584	1.7584	4.8545	4.8545
H8	1.0898	2.1502	2.7603	2.1475	3.5323	2.7165	3.7604		1.7462	2.4980	3.0477	3.1170	2.5781	3.0549	2.5053
H9	1.0898	2.1502	2.7603	2.1475	3.5323	2.7165	3.7604	1.7462		3.0477	2.4980	2.5781	3.1170	2.5053	3.0549
H10	2.1426	1.0917	2.1474	2.7403	5.1996	4.0948	2.4883	2.4980	3.0477		1.7456	3.0597	2.5088	3.0773	2.5327
H11	2.1426	1.0917	2.1474	2.7403	5.1996	4.0948	2.4883	3.0477	2.4980	1.7456		2.5088	3.0597	2.5327	3.0773
H12	2.7869	2.1625	1.0890	4.2039	6.0641	5.1717	1.7584	3.1170	2.5781	3.0597	2.5088		1.7575	4.4032	4.7396
H13	2.7869	2.1625	1.0890	4.2039	6.0641	5.1717	1.7584	2.5781	3.1170	2.5088	3.0597	1.7575		4.7396	4.4032
H14	2.1626	2.7659	4.1810	1.0902	3.1214	2.0708	4.8545	3.0549	2.5053	3.0773	2.5327	4.4032	4.7396		1.7501
H15	2.1626	2.7659	4.1810	1.0902	3.1214	2.0708	4.8545	2.5053	3.0549	2.5327	3.0773	4.7396	4.4032	1.7501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.488	C1	C2	H10	109.277
C1	C2	H11	109.277	C1	C4	C6	112.764
C1	C4	H14	110.330	C1	C4	H15	110.330
C2	C1	C4	111.893	C2	C1	H8	109.988
C2	C1	H9	109.988	C2	C3	H7	111.387
C2	C3	H12	111.075	C2	C3	H13	111.075
C3	C2	H10	109.715	C3	C2	H11	109.715
C4	C1	H8	109.164	C4	C1	H9	109.164
C4	C6	N5	179.055	C6	C4	H14	108.216
C6	C4	H15	108.216	H7	C3	H12	107.769
H7	C3	H13	107.769	H8	C1	H9	106.490
H10	C2	H11	106.170	H12	C3	H13	107.592
H14	C4	H15	106.770

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B1B95/cc-pVTZ

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	-0.205
2	C	-0.215
3	C	-0.361
4	C	-0.204
5	N	-0.077
6	C	-0.085
7	H	0.123
8	H	0.132
9	H	0.132
10	H	0.115
11	H	0.115
12	H	0.116
13	H	0.116
14	H	0.148
15	H	0.148

	x	y	z	Total
	3.829	1.933	0.000	4.289
CHELPG
AIM
ESP

	x	y	z
x	10.429	1.859	0.000
y	1.859	9.923	0.000
z	0.000	0.000	7.502

<r²>	255.068
(<r²>)^1/2	15.971

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)