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	hartrees
Energy at 0K	-42.251500
Energy at 298.15K	-42.261307
Nuclear repulsion energy	115.598728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	2946	73.80
2	A'	3190	2911	26.35
3	A'	3169	2891	34.57
4	A'	3145	2870	19.78
5	A'	3134	2860	68.23
6	A'	2474	2257	21.51
7	A'	1653	1509	11.05
8	A'	1640	1496	0.25
9	A'	1635	1492	2.58
10	A'	1624	1482	5.17
11	A'	1556	1420	4.30
12	A'	1533	1399	1.38
13	A'	1490	1360	2.18
14	A'	1411	1288	0.33
15	A'	1223	1116	4.51
16	A'	1145	1044	0.03
17	A'	1092	997	0.49
18	A'	996	909	1.57
19	A'	954	871	10.96
20	A'	582	531	2.60
21	A'	405	369	0.93
22	A'	304	277	1.19
23	A'	136	124	6.45
24	A"	3252	2968	72.62
25	A"	3230	2947	86.79
26	A"	3215	2933	0.00
27	A"	3178	2900	11.13
28	A"	1637	1494	8.46
29	A"	1440	1314	0.23
30	A"	1427	1302	0.26
31	A"	1356	1237	0.06
32	A"	1259	1149	0.29
33	A"	1023	934	0.46
34	A"	870	794	0.04
35	A"	797	727	3.30
36	A"	419	382	0.09
37	A"	246	225	0.14
38	A"	113	103	0.12
39	A"	90	82	4.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.353	0.000
C2	1.510	0.666	0.000
C3	1.798	2.180	0.000
C4	-0.271	-1.171	0.000
N5	-2.850	-1.722	0.000
C6	-1.719	-1.487	0.000
H7	2.868	2.373	0.000
H8	-0.469	0.800	0.873
H9	-0.469	0.800	-0.873
H10	1.974	0.210	0.873
H11	1.974	0.210	-0.873
H12	1.373	2.660	-0.879
H13	1.373	2.660	0.879
H14	0.176	-1.634	-0.874
H15	0.176	-1.634	0.874

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5421	2.5634	1.5485	3.5255	2.5180	3.5075	1.0869	1.0869	2.1636	2.1636	2.8244	2.8244	2.1780	2.1780
C2	1.5421		1.5414	2.5589	4.9712	3.8808	2.1809	2.1671	2.1671	1.0893	1.0893	2.1830	2.1830	2.7990	2.7990
C3	2.5634	1.5414		3.9388	6.0689	5.0810	1.0867	2.7941	2.7941	2.1628	2.1628	1.0876	1.0876	4.2361	4.2361
C4	1.5485	2.5589	3.9388		2.6372	1.4818	4.7342	2.1649	2.1649	2.7768	2.7768	4.2605	4.2605	1.0852	1.0852
N5	3.5255	4.9712	6.0689	2.6372		1.1555	7.0327	3.5764	3.5764	5.2695	5.2695	6.1486	6.1486	3.1507	3.1507
C6	2.5180	3.8808	5.0810	1.4818	1.1555		5.9944	2.7483	2.7483	4.1568	4.1568	5.2465	5.2465	2.0915	2.0915
H7	3.5075	2.1809	1.0867	4.7342	7.0327	5.9944		3.7906	3.7906	2.4983	2.4983	1.7572	1.7572	4.9057	4.9057
H8	1.0869	2.1671	2.7941	2.1649	3.5764	2.7483	3.7906		1.7458	2.5135	3.0606	3.1498	2.6176	3.0645	2.5176
H9	1.0869	2.1671	2.7941	2.1649	3.5764	2.7483	3.7906	1.7458		3.0606	2.5135	2.6176	3.1498	2.5176	3.0645
H10	2.1636	1.0893	2.1628	2.7768	5.2695	4.1568	2.4983	2.5135	3.0606		1.7466	3.0715	2.5227	3.1125	2.5755
H11	2.1636	1.0893	2.1628	2.7768	5.2695	4.1568	2.4983	3.0606	2.5135	1.7466		2.5227	3.0715	2.5755	3.1125
H12	2.8244	2.1830	1.0876	4.2605	6.1486	5.2465	1.7572	3.1498	2.6176	3.0715	2.5227		1.7580	4.4573	4.7897
H13	2.8244	2.1830	1.0876	4.2605	6.1486	5.2465	1.7572	2.6176	3.1498	2.5227	3.0715	1.7580		4.7897	4.4573
H14	2.1780	2.7990	4.2361	1.0852	3.1507	2.0915	4.9057	3.0645	2.5176	3.1125	2.5755	4.4573	4.7897		1.7486
H15	2.1780	2.7990	4.2361	1.0852	3.1507	2.0915	4.9057	2.5176	3.0645	2.5755	3.1125	4.7897	4.4573	1.7486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.471	C1	C2	H10	109.409
C1	C2	H11	109.409	C1	C4	C6	112.371
C1	C4	H14	110.339	C1	C4	H15	110.339
C2	C1	C4	111.778	C2	C1	H8	109.824
C2	C1	H9	109.824	C2	C3	H7	110.985
C2	C3	H12	111.095	C2	C3	H13	111.095
C3	C2	H10	109.396	C3	C2	H11	109.396
C4	C1	H8	109.214	C4	C1	H9	109.214
C4	C6	N5	179.436	C6	C4	H14	108.136
C6	C4	H15	108.136	H7	C3	H12	107.836
H7	C3	H13	107.836	H8	C1	H9	106.858
H10	C2	H11	106.587	H12	C3	H13	107.844
H14	C4	H15	107.352

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: HF/CEP-121G

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	-0.249
2	C	-0.198
3	C	-0.464
4	C	-0.290
5	N	0.143
6	C	-0.288
7	H	0.154
8	H	0.144
9	H	0.144
10	H	0.125
11	H	0.125
12	H	0.143
13	H	0.143
14	H	0.183
15	H	0.183

	x	y	z	Total
	4.398	1.313	0.000	4.589
CHELPG
AIM
ESP

	x	y	z
x	9.951	1.291	0.000
y	1.291	7.997	0.000
z	0.000	0.000	6.881

<r²>	205.563
(<r²>)^1/2	14.337

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)