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	hartrees
Energy at 0K	-250.500895
Energy at 298.15K	-250.510223
Nuclear repulsion energy	207.913816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3040	3017	43.24
2	A'	2973	2950	54.49
3	A'	2965	2942	20.40
4	A'	2958	2936	2.70
5	A'	2942	2919	24.29
6	A'	2213	2196	8.84
7	A'	1520	1508	6.68
8	A'	1506	1495	0.85
9	A'	1498	1486	1.26
10	A'	1482	1470	3.39
11	A'	1422	1411	2.11
12	A'	1369	1359	0.44
13	A'	1348	1338	3.97
14	A'	1287	1277	0.77
15	A'	1109	1101	6.16
16	A'	1029	1021	0.27
17	A'	982	975	0.60
18	A'	916	909	0.04
19	A'	882	876	2.75
20	A'	522	518	2.41
21	A'	375	372	0.68
22	A'	272	270	0.55
23	A'	124	123	4.69
24	A"	3037	3014	84.10
25	A"	3019	2996	17.58
26	A"	2990	2967	0.00
27	A"	2970	2947	10.43
28	A"	1507	1496	7.49
29	A"	1317	1307	0.18
30	A"	1303	1293	0.36
31	A"	1238	1228	0.06
32	A"	1139	1131	0.08
33	A"	939	932	0.88
34	A"	801	795	0.15
35	A"	741	736	5.24
36	A"	366	363	0.00
37	A"	233	232	0.06
38	A"	110	109	0.42
39	A"	82	82	3.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.418	0.000
C2	1.450	0.969	0.000
C3	1.501	2.517	0.000
C4	-0.033	-1.145	0.000
N5	-2.508	-2.115	0.000
C6	-1.399	-1.696	0.000
H7	2.543	2.880	0.000
H8	-0.544	0.791	0.887
H9	-0.544	0.791	-0.887
H10	1.989	0.581	0.887
H11	1.989	0.581	-0.887
H12	0.999	2.931	-0.892
H13	0.999	2.931	0.892
H14	0.507	-1.528	-0.886
H15	0.507	-1.528	0.886

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5511	2.5805	1.5638	3.5644	2.5354	3.5396	1.1053	1.1053	2.1834	2.1834	2.8479	2.8479	2.1979	2.1979
C2	1.5511		1.5487	2.5828	5.0175	3.9015	2.2017	2.1895	2.1895	1.1077	1.1077	2.2023	2.2023	2.8126	2.8126
C3	2.5805	1.5487		3.9708	6.1258	5.1150	1.1032	2.8194	2.8194	2.1845	2.1845	1.1044	1.1044	4.2587	4.2587
C4	1.5638	2.5828	3.9708		2.6580	1.4730	4.7794	2.1901	2.1901	2.8025	2.8025	4.2991	4.2991	1.1064	1.1064
N5	3.5644	5.0175	6.1258	2.6580		1.1852	7.1036	3.6175	3.6175	5.3172	5.3172	6.2095	6.2095	3.1972	3.1972
C6	2.5354	3.9015	5.1150	1.4730	1.1852		6.0403	2.7756	2.7756	4.1772	4.1772	5.2879	5.2879	2.1092	2.1092
H7	3.5396	2.2017	1.1032	4.7794	7.1036	6.0403		3.8316	3.8316	2.5260	2.5260	1.7838	1.7838	4.9360	4.9360
H8	1.1053	2.1895	2.8194	2.1901	3.6175	2.7756	3.8316		1.7744	2.5412	3.0990	3.1825	2.6388	3.1028	2.5460
H9	1.1053	2.1895	2.8194	2.1901	3.6175	2.7756	3.8316	1.7744		3.0990	2.5412	2.6388	3.1825	2.5460	3.1028
H10	2.1834	1.1077	2.1845	2.8025	5.3172	4.1772	2.5260	2.5412	3.0990		1.7732	3.1094	2.5506	3.1282	2.5773
H11	2.1834	1.1077	2.1845	2.8025	5.3172	4.1772	2.5260	3.0990	2.5412	1.7732		2.5506	3.1094	2.5773	3.1282
H12	2.8479	2.2023	1.1044	4.2991	6.2095	5.2879	1.7838	3.1825	2.6388	3.1094	2.5506		1.7838	4.4867	4.8263
H13	2.8479	2.2023	1.1044	4.2991	6.2095	5.2879	1.7838	2.6388	3.1825	2.5506	3.1094	1.7838		4.8263	4.4867
H14	2.1979	2.8126	4.2587	1.1064	3.1972	2.1092	4.9360	3.1028	2.5460	3.1282	2.5773	4.4867	4.8263		1.7726
H15	2.1979	2.8126	4.2587	1.1064	3.1972	2.1092	4.9360	2.5460	3.1028	2.5773	3.1282	4.8263	4.4867	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.706	C1	C2	H10	109.277
C1	C2	H11	109.277	C1	C4	C6	113.172
C1	C4	H14	109.603	C1	C4	H15	109.603
C2	C1	C4	112.023	C2	C1	H8	109.887
C2	C1	H9	109.887	C2	C3	H7	111.131
C2	C3	H12	111.109	C2	C3	H13	111.109
C3	C2	H10	109.522	C3	C2	H11	109.522
C4	C1	H8	109.066	C4	C1	H9	109.066
C4	C6	N5	178.715	C6	C4	H14	108.885
C6	C4	H15	108.885	H7	C3	H12	107.807
H7	C3	H13	107.807	H8	C1	H9	106.765
H10	C2	H11	106.333	H12	C3	H13	107.717
H14	C4	H15	106.468

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: BLYP/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	-0.199
2	C	-0.201
3	C	-0.368
4	C	-0.279
5	N	-0.260
6	C	0.112
7	H	0.123
8	H	0.132
9	H	0.132
10	H	0.113
11	H	0.113
12	H	0.124
13	H	0.124
14	H	0.167
15	H	0.167

	x	y	z	Total
	3.698	1.857	0.000	4.139
CHELPG
AIM
ESP

<r²>	265.367
(<r²>)^1/2	16.290

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)