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	hartrees
Energy at 0K	-210.816999
Energy at 298.15K	-210.824250
HF Energy	-210.019081
Nuclear repulsion energy	152.948819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3128	28.80
2	A'	3067	3067	23.01
3	A'	3059	3059	1.79
4	A'	3040	3040	22.19
5	A'	2321	2321	2.29
6	A'	1503	1503	5.54
7	A'	1488	1488	0.88
8	A'	1471	1471	2.53
9	A'	1416	1416	1.37
10	A'	1393	1393	1.64
11	A'	1299	1299	3.74
12	A'	1123	1123	1.26
13	A'	1073	1073	0.09
14	A'	966	966	2.15
15	A'	882	882	1.60
16	A'	523	523	0.54
17	A'	345	345	0.08
18	A'	163	163	6.60
19	A"	3125	3125	46.75
20	A"	3111	3111	5.14
21	A"	3095	3095	0.11
22	A"	1494	1494	6.26
23	A"	1326	1326	0.05
24	A"	1259	1259	0.01
25	A"	1130	1130	0.00
26	A"	871	871	0.13
27	A"	740	740	1.92
28	A"	374	374	0.69
29	A"	241	241	0.01
30	A"	98	98	4.40

Atom	x (Å)	y (Å)	z (Å)
N1	-2.633	0.331	0.000
C2	-1.473	0.480	0.000
C3	0.000	0.639	0.000
C4	0.732	-0.718	0.000
C5	2.255	-0.527	0.000
H6	0.281	1.229	0.889
H7	0.281	1.229	-0.889
H8	0.420	-1.295	0.886
H9	0.420	-1.295	-0.886
H10	2.773	-1.500	0.000
H11	2.585	0.032	0.893
H12	2.585	0.032	-0.893

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1704	2.6514	3.5256	4.9634	3.1766	3.1766	3.5711	3.5711	5.7078	5.3023	5.3023
C2	1.1704		1.4812	2.5095	3.8615	2.1039	2.1039	2.7419	2.7419	4.6843	4.1784	4.1784
C3	2.6514	1.4812		1.5422	2.5390	1.1029	1.1029	2.1687	2.1687	3.5019	2.8011	2.8011
C4	3.5256	2.5095	1.5422		1.5346	2.1869	2.1869	1.1029	1.1029	2.1849	2.1885	2.1885
C5	4.9634	3.8615	2.5390	1.5346		2.7874	2.7874	2.1779	2.1779	1.1017	1.1037	1.1037
H6	3.1766	2.1039	1.1029	2.1869	2.7874		1.7773	2.5276	3.0885	3.8003	2.5958	3.1482
H7	3.1766	2.1039	1.1029	2.1869	2.7874	1.7773		3.0885	2.5276	3.8003	3.1482	2.5958
H8	3.5711	2.7419	2.1687	1.1029	2.1779	2.5276	3.0885		1.7726	2.5225	2.5390	3.1003
H9	3.5711	2.7419	2.1687	1.1029	2.1779	3.0885	2.5276	1.7726		2.5225	3.1003	2.5390
H10	5.7078	4.6843	3.5019	2.1849	1.1017	3.8003	3.8003	2.5225	2.5225		1.7828	1.7828
H11	5.3023	4.1784	2.8011	2.1885	1.1037	2.5958	3.1482	2.5390	3.1003	1.7828		1.7855
H12	5.3023	4.1784	2.8011	2.1885	1.1037	3.1482	2.5958	3.1003	2.5390	1.7828	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.857	C2	C3	C4	112.188
C2	C3	H6	108.118	C2	C3	H7	108.118
C3	C4	C5	111.222	C3	C4	H8	109.017
C3	C4	H9	109.017	C4	C3	H6	110.442
C4	C3	H7	110.442	C4	C5	H10	110.881
C4	C5	H11	111.045	C4	C5	H12	111.045
C5	C4	H8	110.260	C5	C4	H9	110.260
H6	C3	H7	107.369	H8	C4	H9	106.956
H10	C5	H11	107.879	H10	C5	H12	107.879
H11	C5	H12	107.971

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: CCSD=FULL/aug-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: CCSD=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)