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	hartrees
Energy at 0K	-250.631319
Energy at 298.15K	-250.640818
HF Energy	-250.631319
Nuclear repulsion energy	210.874866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3001	33.20
2	A'	3083	2937	22.04
3	A'	3072	2927	16.16
4	A'	3064	2919	26.07
5	A'	3052	2907	27.00
6	A'	2393	2280	16.86
7	A'	1522	1449	10.99
8	A'	1511	1439	1.65
9	A'	1505	1434	0.98
10	A'	1485	1414	4.35
11	A'	1431	1363	4.64
12	A'	1418	1351	1.27
13	A'	1366	1301	1.79
14	A'	1283	1222	0.53
15	A'	1136	1082	4.37
16	A'	1082	1030	0.17
17	A'	1040	991	0.90
18	A'	950	905	0.34
19	A'	915	871	3.26
20	A'	547	521	1.13
21	A'	391	372	0.78
22	A'	283	270	1.02
23	A'	125	119	6.52
24	A"	3143	2994	65.72
25	A"	3137	2989	2.96
26	A"	3118	2970	6.64
27	A"	3089	2943	8.22
28	A"	1510	1439	10.70
29	A"	1338	1275	0.16
30	A"	1324	1261	0.64
31	A"	1247	1188	0.03
32	A"	1145	1091	0.05
33	A"	943	898	0.76
34	A"	806	768	0.04
35	A"	745	709	3.74
36	A"	388	370	0.28
37	A"	244	233	0.11
38	A"	117	112	0.34
39	A"	79	75	4.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.407	0.000
C2	1.424	0.963	0.000
C3	1.455	2.491	0.000
C4	-0.015	-1.132	0.000
N5	-2.455	-2.089	0.000
C6	-1.372	-1.681	0.000
H7	2.482	2.868	0.000
H8	-0.543	0.772	0.879
H9	-0.543	0.772	-0.879
H10	1.962	0.584	0.879
H11	1.962	0.584	-0.879
H12	0.951	2.894	-0.884
H13	0.951	2.894	0.884
H14	0.507	-1.520	-0.881
H15	0.507	-1.520	0.881

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5292	2.5421	1.5384	3.5009	2.4982	3.4953	1.0958	1.0958	2.1568	2.1568	2.8061	2.8061	2.1785	2.1785
C2	1.5292		1.5283	2.5418	4.9362	3.8487	2.1786	2.1629	2.1629	1.0976	1.0976	2.1760	2.1760	2.7898	2.7898
C3	2.5421	1.5283		3.9098	6.0222	5.0398	1.0937	2.7781	2.7781	2.1598	2.1598	1.0949	1.0949	4.2147	4.2147
C4	1.5384	2.5418	3.9098		2.6210	1.4640	4.7151	2.1623	2.1623	2.7614	2.7614	4.2335	4.2335	1.0956	1.0956
N5	3.5009	4.9362	6.0222	2.6210		1.1572	6.9960	3.5520	3.5520	5.2371	5.2371	6.1004	6.1004	3.1428	3.1428
C6	2.4982	3.8487	5.0398	1.4640	1.1572		5.9620	2.7347	2.7347	4.1254	4.1254	5.2067	5.2067	2.0823	2.0823
H7	3.4953	2.1786	1.0937	4.7151	6.9960	5.9620		3.7831	3.7831	2.5016	2.5016	1.7682	1.7682	4.8917	4.8917
H8	1.0958	2.1629	2.7781	2.1623	3.5520	2.7347	3.7831		1.7580	2.5112	3.0654	3.1373	2.5948	3.0749	2.5213
H9	1.0958	2.1629	2.7781	2.1623	3.5520	2.7347	3.7831	1.7580		3.0654	2.5112	2.5948	3.1373	2.5213	3.0749
H10	2.1568	1.0976	2.1598	2.7614	5.2371	4.1254	2.5016	2.5112	3.0654		1.7580	3.0767	2.5212	3.1050	2.5579
H11	2.1568	1.0976	2.1598	2.7614	5.2371	4.1254	2.5016	3.0654	2.5112	1.7580		2.5212	3.0767	2.5579	3.1050
H12	2.8061	2.1760	1.0949	4.2335	6.1004	5.2067	1.7682	3.1373	2.5948	3.0767	2.5212		1.7689	4.4364	4.7748
H13	2.8061	2.1760	1.0949	4.2335	6.1004	5.2067	1.7682	2.5948	3.1373	2.5212	3.0767	1.7689		4.7748	4.4364
H14	2.1785	2.7898	4.2147	1.0956	3.1428	2.0823	4.8917	3.0749	2.5213	3.1050	2.5579	4.4364	4.7748		1.7621
H15	2.1785	2.7898	4.2147	1.0956	3.1428	2.0823	4.8917	2.5213	3.0749	2.5579	3.1050	4.7748	4.4364	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.491	C1	C2	H10	109.286
C1	C2	H11	109.286	C1	C4	C6	112.598
C1	C4	H14	110.473	C1	C4	H15	110.473
C2	C1	C4	111.909	C2	C1	H8	109.865
C2	C1	H9	109.865	C2	C3	H7	111.304
C2	C3	H12	111.023	C2	C3	H13	111.023
C3	C2	H10	109.583	C3	C2	H11	109.583
C4	C1	H8	109.189	C4	C1	H9	109.189
C4	C6	N5	178.626	C6	C4	H14	108.018
C6	C4	H15	108.018	H7	C3	H12	107.788
H7	C3	H13	107.788	H8	C1	H9	106.678
H10	C2	H11	106.427	H12	C3	H13	107.754
H14	C4	H15	107.058

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: wB97X-D/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	-0.329
2	C	-0.108
3	C	-0.595
4	C	0.020
5	N	-0.476
6	C	-0.038
7	H	0.163
8	H	0.172
9	H	0.172
10	H	0.152
11	H	0.152
12	H	0.159
13	H	0.159
14	H	0.199
15	H	0.199

	x	y	z	Total
	3.980	1.984	0.000	4.447
CHELPG
AIM
ESP

	x	y	z
x	10.450	1.765	0.000
y	1.765	9.521	0.000
z	0.000	0.000	7.427

<r²>	258.474
(<r²>)^1/2	16.077

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)