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	hartrees
Energy at 0K	-250.709190
Energy at 298.15K	-250.718644
Nuclear repulsion energy	210.312080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	2997	33.18
2	A'	3054	2934	40.49
3	A'	3044	2925	7.64
4	A'	3041	2922	13.19
5	A'	3024	2906	20.26
6	A'	2369	2276	10.91
7	A'	1525	1466	4.87
8	A'	1512	1453	0.52
9	A'	1502	1443	1.07
10	A'	1483	1425	2.53
11	A'	1429	1373	1.64
12	A'	1411	1356	0.41
13	A'	1366	1312	3.08
14	A'	1284	1233	2.72
15	A'	1128	1084	3.77
16	A'	1063	1021	0.23
17	A'	1019	979	0.54
18	A'	943	906	0.21
19	A'	905	870	2.57
20	A'	542	521	0.91
21	A'	382	368	0.80
22	A'	281	270	1.26
23	A'	126	121	5.62
24	A"	3113	2991	63.85
25	A"	3100	2979	12.49
26	A"	3079	2958	0.72
27	A"	3054	2935	9.32
28	A"	1514	1454	6.41
29	A"	1338	1286	0.15
30	A"	1320	1268	0.52
31	A"	1247	1198	0.06
32	A"	1142	1098	0.01
33	A"	938	901	0.83
34	A"	797	765	0.03
35	A"	739	710	4.39
36	A"	392	377	0.54
37	A"	245	235	0.09
38	A"	115	111	0.39
39	A"	87	84	3.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.410	0.000
C2	1.429	0.966	0.000
C3	1.470	2.496	0.000
C4	-0.024	-1.132	0.000
N5	-2.464	-2.101	0.000
C6	-1.382	-1.682	0.000
H7	2.500	2.865	0.000
H8	-0.544	0.777	0.878
H9	-0.544	0.777	-0.878
H10	1.967	0.583	0.878
H11	1.967	0.583	-0.878
H12	0.969	2.906	-0.884
H13	0.969	2.906	0.884
H14	0.505	-1.520	-0.880
H15	0.505	-1.520	0.880

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5328	2.5516	1.5428	3.5184	2.5073	3.5035	1.0963	1.0963	2.1607	2.1607	2.8193	2.8193	2.1806	2.1806
C2	1.5328		1.5312	2.5515	4.9556	3.8610	2.1806	2.1679	2.1679	1.0984	1.0984	2.1813	2.1813	2.7939	2.7939
C3	2.5516	1.5312		3.9237	6.0505	5.0583	1.0942	2.7901	2.7901	2.1627	2.1627	1.0955	1.0955	4.2232	4.2232
C4	1.5428	2.5515	3.9237		2.6259	1.4650	4.7271	2.1648	2.1648	2.7704	2.7704	4.2514	4.2514	1.0969	1.0969
N5	3.5184	4.9556	6.0505	2.6259		1.1609	7.0215	3.5690	3.5690	5.2545	5.2545	6.1349	6.1349	3.1505	3.1505
C6	2.5073	3.8610	5.0583	1.4650	1.1609		5.9783	2.7417	2.7417	4.1369	4.1369	5.2303	5.2303	2.0876	2.0876
H7	3.5035	2.1806	1.0942	4.7271	7.0215	5.9783		3.7947	3.7947	2.5021	2.5021	1.7684	1.7684	4.8972	4.8972
H8	1.0963	2.1679	2.7901	2.1648	3.5690	2.7417	3.7947		1.7569	2.5184	3.0704	3.1513	2.6123	3.0766	2.5248
H9	1.0963	2.1679	2.7901	2.1648	3.5690	2.7417	3.7947	1.7569		3.0704	2.5184	2.6123	3.1513	2.5248	3.0766
H10	2.1607	1.0984	2.1627	2.7704	5.2545	4.1369	2.5021	2.5184	3.0704		1.7558	3.0814	2.5280	3.1065	2.5616
H11	2.1607	1.0984	2.1627	2.7704	5.2545	4.1369	2.5021	3.0704	2.5184	1.7558		2.5280	3.0814	2.5616	3.1065
H12	2.8193	2.1813	1.0955	4.2514	6.1349	5.2303	1.7684	3.1513	2.6123	3.0814	2.5280		1.7680	4.4504	4.7871
H13	2.8193	2.1813	1.0955	4.2514	6.1349	5.2303	1.7684	2.6123	3.1513	2.5280	3.0814	1.7680		4.7871	4.4504
H14	2.1806	2.7939	4.2232	1.0969	3.1505	2.0876	4.8972	3.0766	2.5248	3.1065	2.5616	4.4504	4.7871		1.7591
H15	2.1806	2.7939	4.2232	1.0969	3.1505	2.0876	4.8972	2.5248	3.0766	2.5616	3.1065	4.7871	4.4504	1.7591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.772	C1	C2	H10	109.301
C1	C2	H11	109.301	C1	C4	C6	112.914
C1	C4	H14	110.253	C1	C4	H15	110.253
C2	C1	C4	112.117	C2	C1	H8	109.980
C2	C1	H9	109.980	C2	C3	H7	111.221
C2	C3	H12	111.204	C2	C3	H13	111.204
C3	C2	H10	109.564	C3	C2	H11	109.564
C4	C1	H8	109.047	C4	C1	H9	109.047
C4	C6	N5	179.115	C6	C4	H14	108.288
C6	C4	H15	108.288	H7	C3	H12	107.720
H7	C3	H13	107.720	H8	C1	H9	106.504
H10	C2	H11	106.118	H12	C3	H13	107.595
H14	C4	H15	106.619

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B3LYP/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	-0.175
2	C	-0.177
3	C	-0.321
4	C	-0.241
5	N	-0.475
6	C	0.327
7	H	0.108
8	H	0.118
9	H	0.118
10	H	0.099
11	H	0.099
12	H	0.109
13	H	0.109
14	H	0.151
15	H	0.151

	x	y	z	Total
	3.712	1.880	0.000	4.161
CHELPG
AIM
ESP

	x	y	z
x	9.564	1.829	0.000
y	1.829	8.694	0.000
z	0.000	0.000	6.721

<r²>	259.680
(<r²>)^1/2	16.115

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)