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	hartrees
Energy at 0K	-210.948146
Energy at 298.15K	-210.955409
HF Energy	-210.068860
Nuclear repulsion energy	154.331568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3016	17.90
2	A'	3092	2946	18.07
3	A'	3080	2935	0.04
4	A'	3068	2923	16.13
5	A'	2195	2091	0.42
6	A'	1525	1453	7.63
7	A'	1511	1439	1.28
8	A'	1485	1415	3.22
9	A'	1423	1356	2.35
10	A'	1389	1324	1.89
11	A'	1306	1244	1.87
12	A'	1128	1075	2.30
13	A'	1076	1025	0.22
14	A'	972	926	1.50
15	A'	890	848	1.62
16	A'	522	497	0.47
17	A'	344	328	0.03
18	A'	160	152	6.23
19	A"	3159	3010	31.14
20	A"	3142	2994	0.01
21	A"	3124	2977	0.00
22	A"	1520	1449	7.88
23	A"	1340	1277	0.03
24	A"	1271	1211	0.01
25	A"	1136	1083	0.03
26	A"	877	836	0.21
27	A"	747	712	2.89
28	A"	368	350	0.45
29	A"	248	236	0.01
30	A"	100	95	4.44

Atom	x (Å)	y (Å)	z (Å)
H1	2.743	-1.481	0.000
H2	2.555	0.033	0.882
H3	2.555	0.033	-0.882
C4	2.232	-0.520	0.000
H5	0.412	-1.280	0.876
H6	0.412	-1.280	-0.876
C7	0.722	-0.711	0.000
H8	0.280	1.217	0.879
H9	0.280	1.217	-0.879
C10	0.000	0.636	0.000
N11	-2.606	0.320	0.000
C12	-1.452	0.477	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	N11	C12
H1		1.7627	1.7627	1.0887	2.4983	2.4983	2.1625	3.7571	3.7571	3.4648	5.6437	4.6296
H2	1.7627		1.7646	1.0903	2.5139	3.0680	2.1664	2.5642	3.1110	2.7695	5.2438	4.1273
H3	1.7627	1.7646		1.0903	3.0680	2.5139	2.1664	3.1110	2.5642	2.7695	5.2438	4.1273
C4	1.0887	1.0903	1.0903		2.1585	2.1585	1.5219	2.7562	2.7562	2.5133	4.9100	3.8165
H5	2.4983	2.5139	3.0680	2.1585		1.7527	1.0901	2.5010	3.0557	2.1474	3.5264	2.7077
H6	2.4983	3.0680	2.5139	2.1585	1.7527		1.0901	3.0557	2.5010	2.1474	3.5264	2.7077
C7	2.1625	2.1664	2.1664	1.5219	1.0901	1.0901		2.1647	2.1647	1.5285	3.4839	2.4778
H8	3.7571	2.5642	3.1110	2.7562	2.5010	3.0557	2.1647		1.7585	1.0905	3.1481	2.0793
H9	3.7571	3.1110	2.5642	2.7562	3.0557	2.5010	2.1647	1.7585		1.0905	3.1481	2.0793
C10	3.4648	2.7695	2.7695	2.5133	2.1474	2.1474	1.5285	1.0905	1.0905		2.6253	1.4611
N11	5.6437	5.2438	5.2438	4.9100	3.5264	3.5264	3.4839	3.1481	3.1481	2.6253		1.1644
C12	4.6296	4.1273	4.1273	3.8165	2.7077	2.7077	2.4778	2.0793	2.0793	1.4611	1.1644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	59.963	C2	C3	C4	35.980
C2	C3	H6	89.864	C2	C3	H7	65.966
C3	C4	C5	139.228	C3	C4	H8	98.539
C3	C4	H9	68.419	C4	C3	H6	58.682
C4	C3	H7	40.994	C4	C5	H10	71.419
C4	C5	H11	117.435	C4	C5	H12	102.725
C5	C4	H8	59.712	C5	C4	H9	75.800
H6	C3	H7	25.579	H8	C4	H9	37.206
H10	C5	H11	47.895	H10	C5	H12	32.496
H11	C5	H12	15.400

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP2/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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All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)