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	hartrees
Energy at 0K	-250.448542
Energy at 298.15K	-250.457843
HF Energy	-250.448542
Nuclear repulsion energy	210.441214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3044	3007	27.12
2	A'	2977	2941	37.73
3	A'	2968	2932	19.32
4	A'	2963	2927	0.87
5	A'	2948	2912	17.49
6	A'	2270	2242	13.67
7	A'	1459	1442	10.00
8	A'	1446	1428	1.08
9	A'	1435	1418	0.75
10	A'	1415	1397	3.53
11	A'	1362	1345	3.34
12	A'	1344	1328	0.16
13	A'	1306	1290	2.71
14	A'	1232	1217	0.95
15	A'	1092	1078	3.80
16	A'	1046	1033	0.16
17	A'	1003	991	1.39
18	A'	924	913	0.05
19	A'	883	872	2.26
20	A'	531	525	0.90
21	A'	373	369	0.77
22	A'	271	267	0.82
23	A'	121	120	5.53
24	A"	3036	2999	47.90
25	A"	3021	2984	11.96
26	A"	2997	2960	0.84
27	A"	2975	2939	6.42
28	A"	1447	1430	8.35
29	A"	1288	1273	0.09
30	A"	1269	1253	0.54
31	A"	1198	1184	0.05
32	A"	1097	1084	0.04
33	A"	902	891	0.67
34	A"	767	757	0.08
35	A"	713	705	4.98
36	A"	379	374	0.16
37	A"	234	231	0.09
38	A"	112	110	0.54
39	A"	82	81	3.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.406	0.000
C2	1.424	0.968	0.000
C3	1.455	2.498	0.000
C4	-0.016	-1.136	0.000
N5	-2.460	-2.093	0.000
C6	-1.368	-1.688	0.000
H7	2.486	2.878	0.000
H8	-0.548	0.772	0.881
H9	-0.548	0.772	-0.881
H10	1.966	0.586	0.882
H11	1.966	0.586	-0.882
H12	0.949	2.904	-0.887
H13	0.949	2.904	0.887
H14	0.514	-1.524	-0.884
H15	0.514	-1.524	0.884

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5313	2.5485	1.5417	3.5060	2.5010	3.5059	1.1003	1.1003	2.1617	2.1617	2.8154	2.8154	2.1839	2.1839
C2	1.5313		1.5303	2.5498	4.9450	3.8537	2.1854	2.1691	2.1691	1.1025	1.1025	2.1819	2.1819	2.7962	2.7962
C3	2.5485	1.5303		3.9205	6.0333	5.0489	1.0983	2.7872	2.7872	2.1660	2.1660	1.0993	1.0993	4.2239	4.2239
C4	1.5417	2.5498	3.9205		2.6238	1.4601	4.7301	2.1675	2.1675	2.7697	2.7697	4.2468	4.2468	1.1017	1.1017
N5	3.5060	4.9450	6.0333	2.6238		1.1641	7.0119	3.5549	3.5549	5.2475	5.2475	6.1129	6.1129	3.1541	3.1541
C6	2.5010	3.8537	5.0489	1.4601	1.1641		5.9750	2.7384	2.7384	4.1307	4.1307	5.2188	5.2188	2.0861	2.0861
H7	3.5059	2.1854	1.0983	4.7301	7.0119	5.9750		3.7968	3.7968	2.5101	2.5101	1.7748	1.7748	4.9038	4.9038
H8	1.1003	2.1691	2.7872	2.1675	3.5549	2.7384	3.7968		1.7625	2.5203	3.0755	3.1483	2.6047	3.0845	2.5294
H9	1.1003	2.1691	2.7872	2.1675	3.5549	2.7384	3.7968	1.7625		3.0755	2.5203	2.6047	3.1483	2.5294	3.0845
H10	2.1617	1.1025	2.1660	2.7697	5.2475	4.1307	2.5101	2.5203	3.0755		1.7630	3.0874	2.5306	3.1107	2.5611
H11	2.1617	1.1025	2.1660	2.7697	5.2475	4.1307	2.5101	3.0755	2.5203	1.7630		2.5306	3.0874	2.5611	3.1107
H12	2.8154	2.1819	1.0993	4.2468	6.1129	5.2188	1.7748	3.1483	2.6047	3.0874	2.5306		1.7744	4.4488	4.7884
H13	2.8154	2.1819	1.0993	4.2468	6.1129	5.2188	1.7748	2.6047	3.1483	2.5306	3.0874	1.7744		4.7884	4.4488
H14	2.1839	2.7962	4.2239	1.1017	3.1541	2.0861	4.9038	3.0845	2.5294	3.1107	2.5611	4.4488	4.7884		1.7681
H15	2.1839	2.7962	4.2239	1.1017	3.1541	2.0861	4.9038	2.5294	3.0845	2.5611	3.1107	4.7884	4.4488	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.692	C1	C2	H10	109.240
C1	C2	H11	109.240	C1	C4	C6	112.822
C1	C4	H14	110.308	C1	C4	H15	110.308
C2	C1	C4	112.147	C2	C1	H8	109.941
C2	C1	H9	109.941	C2	C3	H7	111.423
C2	C3	H12	111.082	C2	C3	H13	111.082
C3	C2	H10	109.640	C3	C2	H11	109.640
C4	C1	H8	109.106	C4	C1	H9	109.106
C4	C6	N5	178.155	C6	C4	H14	108.229
C6	C4	H15	108.229	H7	C3	H12	107.729
H7	C3	H13	107.729	H8	C1	H9	106.430
H10	C2	H11	106.177	H12	C3	H13	107.620
H14	C4	H15	106.727

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: PBEPBE/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	-0.104
2	C	-0.092
3	C	-0.255
4	C	0.025
5	N	0.050
6	C	-0.335
7	H	0.086
8	H	0.077
9	H	0.077
10	H	0.060
11	H	0.060
12	H	0.080
13	H	0.080
14	H	0.096
15	H	0.096

	x	y	z	Total
	3.852	1.968	0.000	4.326
CHELPG
AIM
ESP

	x	y	z
x	11.218	2.101	0.000
y	2.101	10.676	0.000
z	0.000	0.000	7.975

<r²>	259.403
(<r²>)^1/2	16.106

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)