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	hartrees
Energy at 0K	-250.676814
Energy at 298.15K	-250.686329
HF Energy	-250.676814
Nuclear repulsion energy	211.357001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	2995	33.81
2	A'	3071	2937	22.93
3	A'	3060	2927	16.23
4	A'	3050	2918	23.11
5	A'	3041	2909	22.96
6	A'	2399	2295	12.94
7	A'	1516	1450	10.97
8	A'	1505	1440	1.41
9	A'	1498	1433	0.85
10	A'	1480	1415	4.10
11	A'	1423	1361	3.90
12	A'	1414	1353	1.59
13	A'	1364	1305	1.80
14	A'	1282	1226	0.39
15	A'	1135	1086	4.05
16	A'	1081	1034	0.11
17	A'	1039	994	0.72
18	A'	952	910	0.31
19	A'	914	874	3.23
20	A'	554	530	0.77
21	A'	390	373	0.77
22	A'	285	273	1.14
23	A'	126	120	5.88
24	A"	3126	2990	73.01
25	A"	3120	2984	0.85
26	A"	3100	2965	5.10
27	A"	3073	2939	6.56
28	A"	1504	1438	9.77
29	A"	1339	1280	0.12
30	A"	1323	1266	0.52
31	A"	1247	1192	0.08
32	A"	1145	1095	0.04
33	A"	942	901	0.85
34	A"	804	769	0.04
35	A"	745	712	4.38
36	A"	395	378	0.32
37	A"	243	233	0.14
38	A"	117	112	0.38
39	A"	80	77	3.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.405	0.000
C2	1.424	0.957	0.000
C3	1.458	2.483	0.000
C4	-0.019	-1.131	0.000
N5	-2.452	-2.074	0.000
C6	-1.374	-1.675	0.000
H7	2.484	2.858	0.000
H8	-0.541	0.771	0.878
H9	-0.541	0.771	-0.878
H10	1.959	0.577	0.878
H11	1.959	0.577	-0.878
H12	0.955	2.886	-0.883
H13	0.955	2.886	0.883
H14	0.503	-1.520	-0.880
H15	0.503	-1.520	0.880

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5272	2.5390	1.5360	3.4866	2.4926	3.4912	1.0944	1.0944	2.1536	2.1536	2.8021	2.8021	2.1751	2.1751
C2	1.5272		1.5264	2.5385	4.9205	3.8415	2.1763	2.1603	2.1603	1.0962	1.0962	2.1730	2.1730	2.7856	2.7856
C3	2.5390	1.5264		3.9047	6.0048	5.0311	1.0923	2.7749	2.7749	2.1576	2.1576	1.0936	1.0936	4.2087	4.2087
C4	1.5360	2.5385	3.9047		2.6093	1.4601	4.7094	2.1589	2.1589	2.7572	2.7572	4.2274	4.2274	1.0943	1.0943
N5	3.4866	4.9205	6.0048	2.6093		1.1494	6.9777	3.5375	3.5375	5.2208	5.2208	6.0822	6.0822	3.1323	3.1323
C6	2.4926	3.8415	5.0311	1.4601	1.1494		5.9525	2.7286	2.7286	4.1174	4.1174	5.1972	5.1972	2.0786	2.0786
H7	3.4912	2.1763	1.0923	4.7094	6.9777	5.9525		3.7788	3.7788	2.4995	2.4995	1.7663	1.7663	4.8852	4.8852
H8	1.0944	2.1603	2.7749	2.1589	3.5375	2.7286	3.7788		1.7555	2.5078	3.0613	3.1331	2.5913	3.0703	2.5174
H9	1.0944	2.1603	2.7749	2.1589	3.5375	2.7286	3.7788	1.7555		3.0613	2.5078	2.5913	3.1331	2.5174	3.0703
H10	2.1536	1.0962	2.1576	2.7572	5.2208	4.1174	2.4995	2.5078	3.0613		1.7556	3.0730	2.5182	3.0998	2.5532
H11	2.1536	1.0962	2.1576	2.7572	5.2208	4.1174	2.4995	3.0613	2.5078	1.7556		2.5182	3.0730	2.5532	3.0998
H12	2.8021	2.1730	1.0936	4.2274	6.0822	5.1972	1.7663	3.1331	2.5913	3.0730	2.5182		1.7667	4.4296	4.7677
H13	2.8021	2.1730	1.0936	4.2274	6.0822	5.1972	1.7663	2.5913	3.1331	2.5182	3.0730	1.7667		4.7677	4.4296
H14	2.1751	2.7856	4.2087	1.0943	3.1323	2.0786	4.8852	3.0703	2.5174	3.0998	2.5532	4.4296	4.7677		1.7600
H15	2.1751	2.7856	4.2087	1.0943	3.1323	2.0786	4.8852	2.5174	3.0703	2.5532	3.0998	4.7677	4.4296	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.499	C1	C2	H10	109.250
C1	C2	H11	109.250	C1	C4	C6	112.571
C1	C4	H14	110.442	C1	C4	H15	110.442
C2	C1	C4	111.929	C2	C1	H8	109.882
C2	C1	H9	109.882	C2	C3	H7	111.333
C2	C3	H12	110.993	C2	C3	H13	110.993
C3	C2	H10	109.622	C3	C2	H11	109.622
C4	C1	H8	109.172	C4	C1	H9	109.172
C4	C6	N5	178.459	C6	C4	H14	108.068
C6	C4	H15	108.068	H7	C3	H12	107.805
H7	C3	H13	107.805	H8	C1	H9	106.659
H10	C2	H11	106.412	H12	C3	H13	107.752
H14	C4	H15	107.050

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: wB97X-D/6-311G**

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	-0.244
2	C	-0.257
3	C	-0.316
4	C	-0.207
5	N	-0.243
6	C	0.046
7	H	0.125
8	H	0.141
9	H	0.141
10	H	0.121
11	H	0.121
12	H	0.118
13	H	0.118
14	H	0.168
15	H	0.168

	x	y	z	Total
	3.813	1.893	0.000	4.257
CHELPG
AIM
ESP

	x	y	z
x	9.948	1.717	0.000
y	1.717	9.204	0.000
z	0.000	0.000	7.117

<r²>	257.165
(<r²>)^1/2	16.036

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)