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	hartrees
Energy at 0K	-248.948049
Energy at 298.15K	-248.957890
Nuclear repulsion energy	210.705248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	2951	71.47
2	A'	3238	2916	29.00
3	A'	3221	2901	31.68
4	A'	3198	2880	20.58
5	A'	3189	2871	69.00
6	A'	2515	2265	22.88
7	A'	1662	1496	14.65
8	A'	1650	1486	0.04
9	A'	1647	1483	2.92
10	A'	1634	1472	5.32
11	A'	1569	1413	6.85
12	A'	1542	1388	1.70
13	A'	1504	1354	1.96
14	A'	1429	1287	0.38
15	A'	1234	1111	6.51
16	A'	1152	1037	0.07
17	A'	1100	991	0.47
18	A'	1009	908	1.52
19	A'	965	869	11.31
20	A'	597	538	2.68
21	A'	409	368	1.03
22	A'	312	280	1.29
23	A'	139	126	6.22
24	A"	3300	2971	69.61
25	A"	3279	2953	86.74
26	A"	3267	2941	0.28
27	A"	3230	2908	11.59
28	A"	1648	1484	10.80
29	A"	1451	1307	0.22
30	A"	1438	1295	0.32
31	A"	1367	1231	0.01
32	A"	1267	1141	0.43
33	A"	1034	931	0.62
34	A"	879	792	0.15
35	A"	808	727	4.63
36	A"	440	396	0.03
37	A"	252	227	0.13
38	A"	119	107	0.23
39	A"	95	86	4.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.411	0.000
C2	1.437	0.955	0.000
C3	1.480	2.491	0.000
C4	-0.026	-1.133	0.000
N5	-2.471	-2.090	0.000
C6	-1.396	-1.673	0.000
H7	2.503	2.852	0.000
H8	-0.531	0.777	0.871
H9	-0.531	0.777	-0.871
H10	1.966	0.579	0.872
H11	1.966	0.579	-0.872
H12	0.985	2.895	-0.877
H13	0.985	2.895	0.877
H14	0.489	-1.515	-0.873
H15	0.489	-1.515	0.873

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5368	2.5534	1.5438	3.5154	2.5081	3.4964	1.0844	1.0844	2.1574	2.1574	2.8127	2.8127	2.1704	2.1704
C2	1.5368		1.5366	2.5495	4.9543	3.8645	2.1757	2.1601	2.1601	1.0867	1.0867	2.1763	2.1763	2.7863	2.7863
C3	2.5534	1.5366		3.9245	6.0497	5.0610	1.0844	2.7827	2.7827	2.1567	2.1567	1.0853	1.0853	4.2185	4.2185
C4	1.5438	2.5495	3.9245		2.6258	1.4732	4.7194	2.1597	2.1597	2.7674	2.7674	4.2443	4.2443	1.0831	1.0831
N5	3.5154	4.9543	6.0497	2.6258		1.1527	7.0115	3.5696	3.5696	5.2509	5.2509	6.1288	6.1288	3.1392	3.1392
C6	2.5081	3.8645	5.0610	1.4732	1.1527		5.9731	2.7405	2.7405	4.1398	4.1398	5.2254	5.2254	2.0838	2.0838
H7	3.4964	2.1757	1.0844	4.7194	7.0115	5.9731		3.7777	3.7777	2.4925	2.4925	1.7537	1.7537	4.8876	4.8876
H8	1.0844	2.1601	2.7827	2.1597	3.5696	2.7405	3.7777		1.7424	2.5056	3.0521	3.1370	2.6046	3.0561	2.5097
H9	1.0844	2.1601	2.7827	2.1597	3.5696	2.7405	3.7777	1.7424		3.0521	2.5056	2.6046	3.1370	2.5097	3.0561
H10	2.1574	1.0867	2.1567	2.7674	5.2509	4.1398	2.4925	2.5056	3.0521		1.7433	3.0632	2.5149	3.1002	2.5629
H11	2.1574	1.0867	2.1567	2.7674	5.2509	4.1398	2.4925	3.0521	2.5056	1.7433		2.5149	3.0632	2.5629	3.1002
H12	2.8127	2.1763	1.0853	4.2443	6.1288	5.2254	1.7537	3.1370	2.6046	3.0632	2.5149		1.7545	4.4379	4.7705
H13	2.8127	2.1763	1.0853	4.2443	6.1288	5.2254	1.7537	2.6046	3.1370	2.5149	3.0632	1.7545		4.7705	4.4379
H14	2.1704	2.7863	4.2185	1.0831	3.1392	2.0838	4.8876	3.0561	2.5097	3.1002	2.5629	4.4379	4.7705		1.7456
H15	2.1704	2.7863	4.2185	1.0831	3.1392	2.0838	4.8876	2.5097	3.0561	2.5629	3.1002	4.7705	4.4379	1.7456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.364	C1	C2	H10	109.435
C1	C2	H11	109.435	C1	C4	C6	112.449
C1	C4	H14	110.187	C1	C4	H15	110.187
C2	C1	C4	111.701	C2	C1	H8	109.784
C2	C1	H9	109.784	C2	C3	H7	111.040
C2	C3	H12	111.040	C2	C3	H13	111.040
C3	C2	H10	109.395	C3	C2	H11	109.395
C4	C1	H8	109.270	C4	C1	H9	109.270
C4	C6	N5	179.724	C6	C4	H14	108.239
C6	C4	H15	108.239	H7	C3	H12	107.854
H7	C3	H13	107.854	H8	C1	H9	106.910
H10	C2	H11	106.653	H12	C3	H13	107.865
H14	C4	H15	107.378

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: HF/SDD

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	-0.261
2	C	-0.265
3	C	-0.575
4	C	-0.339
5	N	-0.080
6	C	-0.118
7	H	0.187
8	H	0.177
9	H	0.177
10	H	0.159
11	H	0.159
12	H	0.174
13	H	0.174
14	H	0.217
15	H	0.217

	x	y	z	Total
	4.103	1.984	0.000	4.557
CHELPG
AIM
ESP

	x	y	z
x	8.975	1.567	0.000
y	1.567	7.957	0.000
z	0.000	0.000	6.309

<r²>	260.500
(<r²>)^1/2	16.140

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)