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	hartrees
Energy at 0K	-210.798997
Energy at 298.15K	-210.806214
HF Energy	-210.007165
Nuclear repulsion energy	152.439575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3145	3041
2	A'	3066	2965
3	A'	3059	2958
4	A'	3049	2948
5	A'	2180	2107
6	A'	1498	1448
7	A'	1484	1435
8	A'	1463	1414
9	A'	1414	1367
10	A'	1387	1341
11	A'	1291	1249
12	A'	1119	1082
13	A'	1073	1038
14	A'	961	929
15	A'	880	851
16	A'	511	495
17	A'	341	329
18	A'	161	155
19	A"	3138	3034
20	A"	3120	3017
21	A"	3102	3000
22	A"	1490	1441
23	A"	1320	1276
24	A"	1254	1213
25	A"	1121	1084
26	A"	866	838
27	A"	742	717
28	A"	364	352
29	A"	248	240
30	A"	99	96

Atom	x (Å)	y (Å)	z (Å)
N1	-2.648	0.326	0.000
C2	-1.472	0.479	0.000
C3	0.000	0.639	0.000
C4	0.738	-0.716	0.000
C5	2.261	-0.525	0.000
H6	0.284	1.233	0.890
H7	0.284	1.233	-0.890
H8	0.424	-1.296	0.889
H9	0.424	-1.296	-0.889
H10	2.781	-1.499	0.000
H11	2.590	0.037	0.895
H12	2.590	0.037	-0.895

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1853	2.6662	3.5422	4.9816	3.1956	3.1956	3.5851	3.5851	5.7272	5.3212	5.3212
C2	1.1853		1.4811	2.5128	3.8659	2.1087	2.1087	2.7454	2.7454	4.6911	4.1831	4.1831
C3	2.6662	1.4811		1.5429	2.5429	1.1073	1.1073	2.1715	2.1715	3.5083	2.8054	2.8054
C4	3.5422	2.5128	1.5429		1.5346	2.1901	2.1901	1.1071	1.1071	2.1881	2.1901	2.1901
C5	4.9816	3.8659	2.5429	1.5346		2.7912	2.7912	2.1817	2.1817	1.1048	1.1067	1.1067
H6	3.1956	2.1087	1.1073	2.1901	2.7912		1.7807	2.5333	3.0955	3.8072	2.5974	3.1517
H7	3.1956	2.1087	1.1073	2.1901	2.7912	1.7807		3.0955	2.5333	3.8072	3.1517	2.5974
H8	3.5851	2.7454	2.1715	1.1071	2.1817	2.5333	3.0955		1.7772	2.5274	2.5438	3.1066
H9	3.5851	2.7454	2.1715	1.1071	2.1817	3.0955	2.5333	1.7772		2.5274	3.1066	2.5438
H10	5.7272	4.6911	3.5083	2.1881	1.1048	3.8072	3.8072	2.5274	2.5274		1.7886	1.7886
H11	5.3212	4.1831	2.8054	2.1901	1.1067	2.5974	3.1517	2.5438	3.1066	1.7886		1.7895
H12	5.3212	4.1831	2.8054	2.1901	1.1067	3.1517	2.5974	3.1066	2.5438	1.7886	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.750	C2	C3	C4	112.374
C2	C3	H6	108.240	C2	C3	H7	108.240
C3	C4	C5	111.436	C3	C4	H8	108.948
C3	C4	H9	108.948	C4	C3	H6	110.380
C4	C3	H7	110.380	C4	C5	H10	110.943
C4	C5	H11	110.986	C4	C5	H12	110.986
C5	C4	H8	110.306	C5	C4	H9	110.306
H6	C3	H7	107.046	H8	C4	H9	106.768
H10	C5	H11	107.949	H10	C5	H12	107.949
H11	C5	H12	107.891

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP4/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: MP4/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)