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	hartrees
Energy at 0K	-250.623364
Energy at 298.15K	-250.632822
Nuclear repulsion energy	211.730419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3002	32.43
2	A'	3061	2939	34.50
3	A'	3051	2930	5.19
4	A'	3046	2924	22.45
5	A'	3032	2911	20.38
6	A'	2380	2285	13.50
7	A'	1506	1446	9.98
8	A'	1493	1434	1.19
9	A'	1484	1425	0.89
10	A'	1464	1406	3.65
11	A'	1408	1351	3.69
12	A'	1399	1343	0.93
13	A'	1350	1296	2.32
14	A'	1269	1218	0.59
15	A'	1127	1082	4.06
16	A'	1080	1037	0.16
17	A'	1038	996	0.92
18	A'	951	913	0.32
19	A'	910	873	2.93
20	A'	548	526	0.85
21	A'	379	364	0.73
22	A'	276	265	1.10
23	A'	124	119	5.58
24	A"	3120	2995	64.28
25	A"	3110	2985	8.54
26	A"	3089	2965	2.06
27	A"	3063	2941	7.16
28	A"	1494	1435	9.21
29	A"	1329	1276	0.10
30	A"	1309	1257	0.71
31	A"	1236	1187	0.07
32	A"	1132	1087	0.03
33	A"	928	891	0.86
34	A"	787	755	0.04
35	A"	731	702	4.70
36	A"	396	380	0.24
37	A"	240	230	0.11
38	A"	113	108	0.54
39	A"	86	83	3.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.407	0.000
C2	1.421	0.954	0.000
C3	1.462	2.474	0.000
C4	-0.025	-1.123	0.000
N5	-2.449	-2.079	0.000
C6	-1.374	-1.666	0.000
H7	2.488	2.844	0.000
H8	-0.541	0.775	0.876
H9	-0.541	0.775	-0.876
H10	1.955	0.571	0.875
H11	1.955	0.571	-0.875
H12	0.961	2.882	-0.881
H13	0.961	2.882	0.881
H14	0.500	-1.511	-0.877
H15	0.500	-1.511	0.877

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5224	2.5316	1.5311	3.4899	2.4876	3.4826	1.0931	1.0931	2.1487	2.1487	2.7968	2.7968	2.1683	2.1683
C2	1.5224		1.5210	2.5309	4.9168	3.8311	2.1707	2.1561	2.1561	1.0949	1.0949	2.1688	2.1688	2.7742	2.7742
C3	2.5316	1.5210		3.8929	6.0022	5.0187	1.0908	2.7691	2.7691	2.1526	2.1526	1.0922	1.0922	4.1930	4.1930
C4	1.5311	2.5309	3.8929		2.6057	1.4542	4.6965	2.1532	2.1532	2.7492	2.7492	4.2177	4.2177	1.0934	1.0934
N5	3.4899	4.9168	6.0022	2.6057		1.1516	6.9721	3.5425	3.5425	5.2141	5.2141	6.0838	6.0838	3.1286	3.1286
C6	2.4876	3.8311	5.0187	1.4542	1.1516		5.9380	2.7238	2.7238	4.1056	4.1056	5.1878	5.1878	2.0748	2.0748
H7	3.4826	2.1707	1.0908	4.6965	6.9721	5.9380		3.7717	3.7717	2.4937	2.4937	1.7631	1.7631	4.8676	4.8676
H8	1.0931	2.1561	2.7691	2.1532	3.5425	2.7238	3.7717		1.7519	2.5047	3.0563	3.1280	2.5878	3.0632	2.5118
H9	1.0931	2.1561	2.7691	2.1532	3.5425	2.7238	3.7717	1.7519		3.0563	2.5047	2.5878	3.1280	2.5118	3.0632
H10	2.1487	1.0949	2.1526	2.7492	5.2141	4.1056	2.4937	2.5047	3.0563		1.7509	3.0682	2.5154	3.0865	2.5405
H11	2.1487	1.0949	2.1526	2.7492	5.2141	4.1056	2.4937	3.0563	2.5047	1.7509		2.5154	3.0682	2.5405	3.0865
H12	2.7968	2.1688	1.0922	4.2177	6.0838	5.1878	1.7631	3.1280	2.5878	3.0682	2.5154		1.7628	4.4171	4.7543
H13	2.7968	2.1688	1.0922	4.2177	6.0838	5.1878	1.7631	2.5878	3.1280	2.5154	3.0682	1.7628		4.7543	4.4171
H14	2.1683	2.7742	4.1930	1.0934	3.1286	2.0748	4.8676	3.0632	2.5118	3.0865	2.5405	4.4171	4.7543		1.7548
H15	2.1683	2.7742	4.1930	1.0934	3.1286	2.0748	4.8676	2.5118	3.0632	2.5405	3.0865	4.7543	4.4171	1.7548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.575	C1	C2	H10	109.268
C1	C2	H11	109.268	C1	C4	C6	112.851
C1	C4	H14	110.302	C1	C4	H15	110.302
C2	C1	C4	111.966	C2	C1	H8	109.962
C2	C1	H9	109.962	C2	C3	H7	111.357
C2	C3	H12	111.118	C2	C3	H13	111.118
C3	C2	H10	109.674	C3	C2	H11	109.674
C4	C1	H8	109.137	C4	C1	H9	109.137
C4	C6	N5	179.061	C6	C4	H14	108.221
C6	C4	H15	108.221	H7	C3	H12	107.733
H7	C3	H13	107.733	H8	C1	H9	106.521
H10	C2	H11	106.179	H12	C3	H13	107.606
H14	C4	H15	106.724

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B1B95/6-311G**

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	-0.259
2	C	-0.276
3	C	-0.333
4	C	-0.222
5	N	-0.257
6	C	0.065
7	H	0.128
8	H	0.150
9	H	0.150
10	H	0.130
11	H	0.130
12	H	0.124
13	H	0.124
14	H	0.173
15	H	0.173

	x	y	z	Total
	3.759	1.888	0.000	4.207
CHELPG
AIM
ESP

	x	y	z
x	10.045	1.812	0.000
y	1.812	9.335	0.000
z	0.000	0.000	7.098

<r²>	256.344
(<r²>)^1/2	16.011

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)