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	hartrees
Energy at 0K	-250.711238
Energy at 298.15K	-250.720633
HF Energy	-250.711238
Nuclear repulsion energy	210.202150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	2996	40.33
2	A'	3059	2935	44.34
3	A'	3049	2926	3.23
4	A'	3047	2923	22.34
5	A'	3029	2906	25.04
6	A'	2342	2247	11.23
7	A'	1550	1487	3.98
8	A'	1536	1474	0.67
9	A'	1526	1464	0.97
10	A'	1507	1446	2.30
11	A'	1445	1387	1.36
12	A'	1415	1358	0.24
13	A'	1371	1315	3.51
14	A'	1290	1237	3.03
15	A'	1132	1086	4.16
16	A'	1065	1022	0.25
17	A'	1021	980	0.65
18	A'	940	902	0.26
19	A'	906	869	2.61
20	A'	537	515	1.15
21	A'	376	361	0.73
22	A'	273	262	1.09
23	A'	123	118	5.53
24	A"	3118	2991	81.80
25	A"	3107	2981	9.21
26	A"	3085	2960	0.41
27	A"	3060	2936	10.14
28	A"	1541	1478	6.45
29	A"	1350	1295	0.15
30	A"	1331	1277	0.73
31	A"	1257	1206	0.03
32	A"	1151	1104	0.01
33	A"	937	899	0.74
34	A"	793	760	0.03
35	A"	733	704	4.09
36	A"	388	372	0.34
37	A"	241	231	0.08
38	A"	113	108	0.42
39	A"	86	83	3.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.408	0.000
C2	1.431	0.964	0.000
C3	1.465	2.497	0.000
C4	-0.016	-1.135	0.000
N5	-2.468	-2.094	0.000
C6	-1.380	-1.683	0.000
H7	2.495	2.868	0.000
H8	-0.543	0.773	0.880
H9	-0.543	0.773	-0.880
H10	1.969	0.585	0.880
H11	1.969	0.585	-0.880
H12	0.962	2.903	-0.886
H13	0.962	2.903	0.886
H14	0.508	-1.522	-0.882
H15	0.508	-1.522	0.882

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5351	2.5514	1.5433	3.5145	2.5056	3.5038	1.0967	1.0967	2.1635	2.1635	2.8164	2.8164	2.1822	2.1822
C2	1.5351		1.5335	2.5497	4.9552	3.8613	2.1810	2.1697	2.1697	1.0987	1.0987	2.1824	2.1824	2.7949	2.7949
C3	2.5514	1.5335		3.9226	6.0452	5.0565	1.0954	2.7891	2.7891	2.1644	2.1644	1.0963	1.0963	4.2248	4.2248
C4	1.5433	2.5497	3.9226		2.6327	1.4698	4.7256	2.1660	2.1660	2.7701	2.7701	4.2479	4.2479	1.0967	1.0967
N5	3.5145	4.9552	6.0452	2.6327		1.1630	7.0181	3.5635	3.5635	5.2570	5.2570	6.1247	6.1247	3.1564	3.1564
C6	2.5056	3.8613	5.0565	1.4698	1.1630		5.9774	2.7398	2.7398	4.1392	4.1392	5.2247	5.2247	2.0902	2.0902
H7	3.5038	2.1810	1.0954	4.7256	7.0181	5.9774		3.7941	3.7941	2.5024	2.5024	1.7716	1.7716	4.8988	4.8988
H8	1.0967	2.1697	2.7891	2.1660	3.5635	2.7398	3.7941		1.7609	2.5184	3.0727	3.1495	2.6077	3.0784	2.5239
H9	1.0967	2.1697	2.7891	2.1660	3.5635	2.7398	3.7941	1.7609		3.0727	2.5184	2.6077	3.1495	2.5239	3.0784
H10	2.1635	1.0987	2.1644	2.7701	5.2570	4.1392	2.5024	2.5184	3.0727		1.7600	3.0827	2.5269	3.1111	2.5640
H11	2.1635	1.0987	2.1644	2.7701	5.2570	4.1392	2.5024	3.0727	2.5184	1.7600		2.5269	3.0827	2.5640	3.1111
H12	2.8164	2.1824	1.0963	4.2479	6.1247	5.2247	1.7716	3.1495	2.6077	3.0827	2.5269		1.7715	4.4480	4.7864
H13	2.8164	2.1824	1.0963	4.2479	6.1247	5.2247	1.7716	2.6077	3.1495	2.5269	3.0827	1.7715		4.7864	4.4480
H14	2.1822	2.7949	4.2248	1.0967	3.1564	2.0902	4.8988	3.0784	2.5239	3.1111	2.5640	4.4480	4.7864		1.7640
H15	2.1822	2.7949	4.2248	1.0967	3.1564	2.0902	4.8988	2.5239	3.0784	2.5640	3.1111	4.7864	4.4480	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.494	C1	C2	H10	109.342
C1	C2	H11	109.342	C1	C4	C6	112.497
C1	C4	H14	110.357	C1	C4	H15	110.357
C2	C1	C4	111.843	C2	C1	H8	109.937
C2	C1	H9	109.937	C2	C3	H7	111.022
C2	C3	H12	111.077	C2	C3	H13	111.077
C3	C2	H10	109.519	C3	C2	H11	109.519
C4	C1	H8	109.094	C4	C1	H9	109.094
C4	C6	N5	178.783	C6	C4	H14	108.182
C6	C4	H15	108.182	H7	C3	H12	107.865
H7	C3	H13	107.865	H8	C1	H9	106.799
H10	C2	H11	106.442	H12	C3	H13	107.783
H14	C4	H15	107.081

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: TPSSh/6-31G*

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	-0.294
2	C	-0.292
3	C	-0.482
4	C	-0.376
5	N	-0.496
6	C	0.370
7	H	0.164
8	H	0.176
9	H	0.176
10	H	0.156
11	H	0.156
12	H	0.162
13	H	0.162
14	H	0.208
15	H	0.208

	x	y	z	Total
	3.734	1.871	0.000	4.176
CHELPG
AIM
ESP

	x	y	z
x	9.629	1.863	0.000
y	1.863	8.677	0.000
z	0.000	0.000	6.698

<r²>	259.380
(<r²>)^1/2	16.105

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)