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	hartrees
Energy at 0K	-211.322884
Energy at 298.15K	-211.330073
HF Energy	-211.322884
Nuclear repulsion energy	153.892056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3008	30.31
2	A'	2998	2952	26.71
3	A'	2981	2935	3.20
4	A'	2978	2932	22.91
5	A'	2274	2239	12.98
6	A'	1480	1457	6.78
7	A'	1466	1443	1.12
8	A'	1439	1417	3.15
9	A'	1390	1369	1.39
10	A'	1351	1330	3.04
11	A'	1278	1259	2.43
12	A'	1090	1073	2.63
13	A'	1019	1004	0.76
14	A'	937	923	0.96
15	A'	862	849	1.62
16	A'	522	514	0.69
17	A'	344	339	0.01
18	A'	161	158	6.16
19	A"	3051	3004	53.45
20	A"	3029	2982	0.12
21	A"	3010	2964	0.76
22	A"	1474	1451	7.11
23	A"	1304	1284	0.03
24	A"	1236	1217	0.02
25	A"	1107	1090	0.04
26	A"	860	847	0.19
27	A"	731	720	3.40
28	A"	374	368	0.34
29	A"	243	240	0.01
30	A"	90	89	4.54

Atom	x (Å)	y (Å)	z (Å)
N1	-2.607	0.380	0.000
C2	-1.455	0.510	0.000
C3	0.000	0.636	0.000
C4	0.716	-0.730	0.000
C5	2.236	-0.569	0.000
H6	0.297	1.219	0.880
H7	0.297	1.219	-0.880
H8	0.393	-1.298	0.878
H9	0.393	-1.298	-0.878
H10	2.730	-1.545	0.000
H11	2.577	-0.020	0.885
H12	2.577	-0.020	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1595	2.6194	3.5032	4.9350	3.1479	3.1479	3.5482	3.5482	5.6737	5.2739	5.2739
C2	1.1595		1.4602	2.4996	3.8452	2.0845	2.0845	2.7307	2.7307	4.6622	4.1615	4.1615
C3	2.6194	1.4602		1.5418	2.5399	1.0970	1.0970	2.1605	2.1605	3.4943	2.8026	2.8026
C4	3.5032	2.4996	1.5418		1.5285	2.1791	2.1791	1.0951	1.0951	2.1731	2.1793	2.1793
C5	4.9350	3.8452	2.5399	1.5285		2.7810	2.7810	2.1678	2.1678	1.0941	1.0958	1.0958
H6	3.1479	2.0845	1.0970	2.1791	2.7810		1.7608	2.5195	3.0726	3.7866	2.5954	3.1392
H7	3.1479	2.0845	1.0970	2.1791	2.7810	1.7608		3.0726	2.5195	3.7866	3.1392	2.5954
H8	3.5482	2.7307	2.1605	1.0951	2.1678	2.5195	3.0726		1.7567	2.5087	2.5299	3.0841
H9	3.5482	2.7307	2.1605	1.0951	2.1678	3.0726	2.5195	1.7567		2.5087	3.0841	2.5299
H10	5.6737	4.6622	3.4943	2.1731	1.0941	3.7866	3.7866	2.5087	2.5087		1.7696	1.7696
H11	5.2739	4.1615	2.8026	2.1793	1.0958	2.5954	3.1392	2.5299	3.0841	1.7696		1.7710
H12	5.2739	4.1615	2.8026	2.1793	1.0958	3.1392	2.5954	3.0841	2.5299	1.7696	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.521	C2	C3	C4	112.720
C2	C3	H6	108.375	C2	C3	H7	108.375
C3	C4	C5	111.635	C3	C4	H8	108.857
C3	C4	H9	108.857	C4	C3	H6	110.205
C4	C3	H7	110.205	C4	C5	H10	110.820
C4	C5	H11	111.209	C4	C5	H12	111.209
C5	C4	H8	110.344	C5	C4	H9	110.344
H6	C3	H7	106.757	H8	C4	H9	106.658
H10	C5	H11	107.818	H10	C5	H12	107.818
H11	C5	H12	107.813

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B97D3/aug-cc-pVTZ

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	N	-0.626
2	C	0.256
3	C	0.094
4	C	-0.004
5	C	-0.548
6	H	0.124
7	H	0.124
8	H	0.087
9	H	0.087
10	H	0.101
11	H	0.152
12	H	0.152

	x	y	z	Total
	4.249	0.027	0.000	4.249
CHELPG
AIM
ESP

	x	y	z
x	10.957	-0.395	0.000
y	-0.395	7.375	0.000
z	0.000	0.000	6.816

<r²>	159.795
(<r²>)^1/2	12.641

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)