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	hartrees
Energy at 0K	-209.368220
Energy at 298.15K	-209.375581
HF Energy	-208.824235
Nuclear repulsion energy	151.989619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3103	3037
2	A'	3048	2984
3	A'	3034	2969
4	A'	3028	2964
5	A'	2157	2111
6	A'	1580	1547
7	A'	1568	1534
8	A'	1549	1516
9	A'	1476	1445
10	A'	1412	1383
11	A'	1356	1328
12	A'	1134	1110
13	A'	1014	992
14	A'	924	904
15	A'	871	853
16	A'	540	529
17	A'	357	349
18	A'	179	176
19	A"	3107	3041
20	A"	3084	3019
21	A"	3068	3003
22	A"	1579	1546
23	A"	1374	1345
24	A"	1318	1290
25	A"	1184	1159
26	A"	918	898
27	A"	761	745
28	A"	423	414
29	A"	240	235
30	A"	102	100

Atom	x (Å)	y (Å)	z (Å)
N1	-2.651	0.370	0.000
C2	-1.473	0.498	0.000
C3	0.000	0.642	0.000
C4	0.728	-0.741	0.000
C5	2.271	-0.549	0.000
H6	0.305	1.216	0.889
H7	0.305	1.216	-0.889
H8	0.418	-1.310	0.889
H9	0.418	-1.310	-0.889
H10	2.780	-1.522	0.000
H11	2.588	0.010	0.893
H12	2.588	0.010	-0.893

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1852	2.6651	3.5570	5.0070	3.2009	3.2009	3.6099	3.6099	5.7516	5.3270	5.3270
C2	1.1852		1.4800	2.5257	3.8873	2.1137	2.1137	2.7628	2.7628	4.7086	4.1865	4.1865
C3	2.6651	1.4800		1.5633	2.5641	1.1014	1.1014	2.1850	2.1850	3.5234	2.8098	2.8098
C4	3.5570	2.5257	1.5633		1.5550	2.1911	2.1911	1.0995	1.0995	2.1960	2.1959	2.1959
C5	5.0070	3.8873	2.5641	1.5550		2.7874	2.7874	2.1912	2.1912	1.0987	1.0998	1.0998
H6	3.2009	2.1137	1.1014	2.1911	2.7874		1.7786	2.5281	3.0908	3.7968	2.5821	3.1374
H7	3.2009	2.1137	1.1014	2.1911	2.7874	1.7786		3.0908	2.5281	3.7968	3.1374	2.5821
H8	3.6099	2.7628	2.1850	1.0995	2.1912	2.5281	3.0908		1.7777	2.5329	2.5396	3.1022
H9	3.6099	2.7628	2.1850	1.0995	2.1912	3.0908	2.5281	1.7777		2.5329	3.1022	2.5396
H10	5.7516	4.7086	3.5234	2.1960	1.0987	3.7968	3.7968	2.5329	2.5329		1.7835	1.7835
H11	5.3270	4.1865	2.8098	2.1959	1.0998	2.5821	3.1374	2.5396	3.1022	1.7835		1.7855
H12	5.3270	4.1865	2.8098	2.1959	1.0998	3.1374	2.5821	3.1022	2.5396	1.7835	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.396	C2	C3	C4	112.153
C2	C3	H6	109.050	C2	C3	H7	109.050
C3	C4	C5	110.631	C3	C4	H8	109.042
C3	C4	H9	109.042	C4	C3	H6	109.399
C4	C3	H7	109.399	C4	C5	H10	110.515
C4	C5	H11	110.437	C4	C5	H12	110.437
C5	C4	H8	110.092	C5	C4	H9	110.092
H6	C3	H7	107.683	H8	C4	H9	107.884
H10	C5	H11	108.428	H10	C5	H12	108.428
H11	C5	H12	108.530

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP4=FULL/3-21G

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: MP4=FULL/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)