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	hartrees
Energy at 0K	-249.127675
Energy at 298.15K	-249.137509
HF Energy	-249.127675
Nuclear repulsion energy	212.226081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	2920	53.16
2	A'	3196	2897	17.11
3	A'	3172	2876	25.69
4	A'	3157	2862	21.40
5	A'	3147	2852	33.81
6	A'	2586	2344	21.78
7	A'	1630	1478	7.43
8	A'	1617	1466	0.24
9	A'	1609	1458	1.46
10	A'	1598	1448	3.00
11	A'	1543	1399	0.62
12	A'	1538	1394	2.59
13	A'	1482	1343	1.98
14	A'	1391	1261	3.65
15	A'	1214	1100	2.67
16	A'	1123	1018	0.08
17	A'	1078	977	0.24
18	A'	993	900	1.35
19	A'	951	862	5.09
20	A'	596	540	0.82
21	A'	407	369	0.98
22	A'	307	278	2.04
23	A'	137	124	7.28
24	A"	3239	2936	39.73
25	A"	3218	2917	68.00
26	A"	3202	2903	1.04
27	A"	3167	2870	8.23
28	A"	1615	1464	6.82
29	A"	1443	1308	0.10
30	A"	1424	1291	0.45
31	A"	1347	1221	0.00
32	A"	1240	1124	0.03
33	A"	1008	914	0.37
34	A"	854	774	0.00
35	A"	786	713	2.97
36	A"	433	393	1.55
37	A"	263	238	0.15
38	A"	124	112	0.22
39	A"	97	88	4.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.403	0.000
C2	1.423	0.953	0.000
C3	1.466	2.476	0.000
C4	-0.026	-1.130	0.000
N5	-2.439	-2.064	0.000
C6	-1.390	-1.669	0.000
H7	2.487	2.839	0.000
H8	-0.536	0.766	0.870
H9	-0.536	0.766	-0.870
H10	1.954	0.576	0.870
H11	1.954	0.576	-0.870
H12	0.971	2.881	-0.876
H13	0.971	2.881	0.876
H14	0.485	-1.521	-0.871
H15	0.485	-1.521	0.871

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5253	2.5392	1.5331	3.4696	2.4948	3.4810	1.0842	1.0842	2.1455	2.1455	2.8016	2.8016	2.1671	2.1671
C2	1.5253		1.5242	2.5367	4.9008	3.8448	2.1656	2.1516	2.1516	1.0863	1.0863	2.1653	2.1653	2.7855	2.7855
C3	2.5392	1.5242		3.9024	5.9891	5.0336	1.0830	2.7734	2.7734	2.1460	2.1460	1.0842	1.0842	4.2073	4.2073
C4	1.5331	2.5367	3.9024		2.5881	1.4666	4.6971	2.1472	2.1472	2.7538	2.7538	4.2244	4.2244	1.0828	1.0828
N5	3.4696	4.9008	5.9891	2.5881		1.1216	6.9503	3.5196	3.5196	5.1985	5.1985	6.0707	6.0707	3.0988	3.0988
C6	2.4948	3.8448	5.0336	1.4666	1.1216		5.9453	2.7225	2.7225	4.1198	4.1198	5.2000	5.2000	2.0721	2.0721
H7	3.4810	2.1656	1.0830	4.6971	6.9503	5.9453		3.7673	3.7673	2.4824	2.4824	1.7507	1.7507	4.8762	4.8762
H8	1.0842	2.1516	2.7734	2.1472	3.5196	2.7225	3.7673		1.7391	2.4973	3.0432	3.1291	2.5973	3.0500	2.5046
H9	1.0842	2.1516	2.7734	2.1472	3.5196	2.7225	3.7673	1.7391		3.0432	2.4973	2.5973	3.1291	2.5046	3.0500
H10	2.1455	1.0863	2.1460	2.7538	5.1985	4.1198	2.4824	2.4973	3.0432		1.7393	3.0536	2.5057	3.0960	2.5604
H11	2.1455	1.0863	2.1460	2.7538	5.1985	4.1198	2.4824	3.0432	2.4973	1.7393		2.5057	3.0536	2.5604	3.0960
H12	2.8016	2.1653	1.0842	4.2244	6.0707	5.2000	1.7507	3.1291	2.5973	3.0536	2.5057		1.7512	4.4289	4.7608
H13	2.8016	2.1653	1.0842	4.2244	6.0707	5.2000	1.7507	2.5973	3.1291	2.5057	3.0536	1.7512		4.7608	4.4289
H14	2.1671	2.7855	4.2073	1.0828	3.0988	2.0721	4.8762	3.0500	2.5046	3.0960	2.5604	4.4289	4.7608		1.7420
H15	2.1671	2.7855	4.2073	1.0828	3.0988	2.0721	4.8762	2.5046	3.0500	2.5604	3.0960	4.7608	4.4289	1.7420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.749	C1	C2	H10	109.318
C1	C2	H11	109.318	C1	C4	C6	112.523
C1	C4	H14	110.704	C1	C4	H15	110.704
C2	C1	C4	112.081	C2	C1	H8	109.933
C2	C1	H9	109.933	C2	C3	H7	111.199
C2	C3	H12	111.105	C2	C3	H13	111.105
C3	C2	H10	109.443	C3	C2	H11	109.443
C4	C1	H8	109.042	C4	C1	H9	109.042
C4	C6	N5	179.093	C6	C4	H14	107.790
C6	C4	H15	107.790	H7	C3	H12	107.769
H7	C3	H13	107.769	H8	C1	H9	106.654
H10	C2	H11	106.367	H12	C3	H13	107.730
H14	C4	H15	107.113

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: HF/Def2TZVPP

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	-0.053
2	C	-0.042
3	C	-0.185
4	C	0.067
5	N	-0.129
6	C	-0.186
7	H	0.066
8	H	0.056
9	H	0.056
10	H	0.035
11	H	0.035
12	H	0.053
13	H	0.053
14	H	0.088
15	H	0.088

	x	y	z	Total
	4.070	2.009	0.000	4.539
CHELPG
AIM
ESP

	x	y	z
x	9.941	1.642	0.000
y	1.642	9.383	0.000
z	0.000	0.000	7.335

<r²>	256.782
(<r²>)^1/2	16.024

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)