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	hartrees
Energy at 0K	-210.764554
Energy at 298.15K	-210.771843
HF Energy	-210.010771
Nuclear repulsion energy	152.949509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3022	24.24
2	A'	3088	2955	22.69
3	A'	3082	2949	2.45
4	A'	3065	2932	22.20
5	A'	2364	2261	0.72
6	A'	1509	1444	4.89
7	A'	1495	1430	0.74
8	A'	1478	1414	2.66
9	A'	1432	1370	1.23
10	A'	1408	1347	1.74
11	A'	1310	1254	4.41
12	A'	1132	1083	0.83
13	A'	1084	1037	0.03
14	A'	978	936	2.24
15	A'	893	854	1.71
16	A'	526	503	0.66
17	A'	347	332	0.08
18	A'	165	157	5.33
19	A"	3154	3018	47.74
20	A"	3140	3004	0.00
21	A"	3122	2987	0.21
22	A"	1500	1435	6.79
23	A"	1333	1275	0.04
24	A"	1268	1213	0.01
25	A"	1136	1087	0.01
26	A"	877	839	0.18
27	A"	749	717	2.25
28	A"	379	362	0.33
29	A"	251	240	0.02
30	A"	102	97	3.62

Atom	x (Å)	y (Å)	z (Å)
N1	-2.632	0.346	0.000
C2	-1.472	0.484	0.000
C3	0.000	0.637	0.000
C4	0.732	-0.719	0.000
C5	2.254	-0.538	0.000
H6	0.284	1.229	0.889
H7	0.284	1.229	-0.889
H8	0.416	-1.298	0.887
H9	0.416	-1.298	-0.887
H10	2.767	-1.515	0.000
H11	2.587	0.021	0.894
H12	2.587	0.021	-0.894

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1680	2.6480	3.5280	4.9651	3.1740	3.1740	3.5747	3.5747	5.7102	5.3051	5.3051
C2	1.1680		1.4801	2.5108	3.8636	2.1048	2.1048	2.7437	2.7437	4.6865	4.1823	4.1823
C3	2.6480	1.4801		1.5410	2.5418	1.1051	1.1051	2.1692	2.1692	3.5052	2.8058	2.8058
C4	3.5280	2.5108	1.5410		1.5331	2.1875	2.1875	1.1055	1.1055	2.1851	2.1886	2.1886
C5	4.9651	3.8636	2.5418	1.5331		2.7912	2.7912	2.1780	2.1780	1.1036	1.1055	1.1055
H6	3.1740	2.1048	1.1051	2.1875	2.7912		1.7780	2.5305	3.0916	3.8055	2.6005	3.1529
H7	3.1740	2.1048	1.1051	2.1875	2.7912	1.7780		3.0916	2.5305	3.8055	3.1529	2.6005
H8	3.5747	2.7437	2.1692	1.1055	2.1780	2.5305	3.0916		1.7744	2.5219	2.5407	3.1027
H9	3.5747	2.7437	2.1692	1.1055	2.1780	3.0916	2.5305	1.7744		2.5219	3.1027	2.5407
H10	5.7102	4.6865	3.5052	2.1851	1.1036	3.8055	3.8055	2.5219	2.5219		1.7862	1.7862
H11	5.3051	4.1823	2.8058	2.1886	1.1055	2.6005	3.1529	2.5407	3.1027	1.7862		1.7875
H12	5.3051	4.1823	2.8058	2.1886	1.1055	3.1529	2.6005	3.1027	2.5407	1.7862	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.143	C2	C3	C4	112.405
C2	C3	H6	108.138	C2	C3	H7	108.138
C3	C4	C5	111.552	C3	C4	H8	108.989
C3	C4	H9	108.989	C4	C3	H6	110.435
C4	C3	H7	110.435	C4	C5	H10	110.886
C4	C5	H11	111.051	C4	C5	H12	111.051
C5	C4	H8	110.215	C5	C4	H9	110.215
H6	C3	H7	107.105	H8	C4	H9	106.749
H10	C5	H11	107.910	H10	C5	H12	107.910
H11	C5	H12	107.894

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: CCD/cc-pVDZ

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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All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)