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	hartrees
Energy at 0K	-210.758041
Energy at 298.15K	-210.765340
HF Energy	-210.011623
Nuclear repulsion energy	153.149212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3012	23.23
2	A'	3107	2945	21.97
3	A'	3100	2939	1.82
4	A'	3083	2922	21.64
5	A'	2427	2300	3.17
6	A'	1511	1432	5.18
7	A'	1497	1419	0.80
8	A'	1479	1401	2.85
9	A'	1432	1358	1.43
10	A'	1408	1335	1.85
11	A'	1310	1242	4.35
12	A'	1132	1073	0.97
13	A'	1086	1030	0.03
14	A'	983	932	2.37
15	A'	894	848	1.82
16	A'	531	503	0.64
17	A'	347	329	0.09
18	A'	165	157	5.44
19	A"	3171	3006	46.09
20	A"	3157	2993	0.04
21	A"	3139	2976	0.10
22	A"	1501	1423	7.13
23	A"	1335	1266	0.04
24	A"	1269	1203	0.01
25	A"	1137	1078	0.02
26	A"	877	831	0.19
27	A"	750	711	2.44
28	A"	383	363	0.31
29	A"	250	237	0.02
30	A"	101	96	3.71

Atom	x (Å)	y (Å)	z (Å)
N1	-2.626	0.347	0.000
C2	-1.471	0.488	0.000
C3	0.000	0.637	0.000
C4	0.729	-0.720	0.000
C5	2.251	-0.540	0.000
H6	0.285	1.228	0.888
H7	0.285	1.228	-0.888
H8	0.412	-1.298	0.886
H9	0.412	-1.298	-0.886
H10	2.763	-1.516	0.000
H11	2.584	0.018	0.893
H12	2.584	0.018	-0.893

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1633	2.6418	3.5206	4.9571	3.1680	3.1680	3.5666	3.5666	5.7017	5.2962	5.2962
C2	1.1633		1.4786	2.5102	3.8617	2.1022	2.1022	2.7425	2.7425	4.6843	4.1790	4.1790
C3	2.6418	1.4786		1.5410	2.5405	1.1037	1.1037	2.1678	2.1678	3.5030	2.8034	2.8034
C4	3.5206	2.5102	1.5410		1.5327	2.1867	2.1867	1.1040	1.1040	2.1839	2.1871	2.1871
C5	4.9571	3.8617	2.5405	1.5327		2.7894	2.7894	2.1773	2.1773	1.1021	1.1041	1.1041
H6	3.1680	2.1022	1.1037	2.1867	2.7894		1.7754	2.5291	3.0890	3.8026	2.5984	3.1497
H7	3.1680	2.1022	1.1037	2.1867	2.7894	1.7754		3.0890	2.5291	3.8026	3.1497	2.5984
H8	3.5666	2.7425	2.1678	1.1040	2.1773	2.5291	3.0890		1.7720	2.5214	2.5395	3.1003
H9	3.5666	2.7425	2.1678	1.1040	2.1773	3.0890	2.5291	1.7720		2.5214	3.1003	2.5395
H10	5.7017	4.6843	3.5030	2.1839	1.1021	3.8026	3.8026	2.5214	2.5214		1.7840	1.7840
H11	5.2962	4.1790	2.8034	2.1871	1.1041	2.5984	3.1497	2.5395	3.1003	1.7840		1.7850
H12	5.2962	4.1790	2.8034	2.1871	1.1041	3.1497	2.5984	3.1003	2.5395	1.7840	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.834	C2	C3	C4	112.447
C2	C3	H6	108.112	C2	C3	H7	108.112
C3	C4	C5	111.491	C3	C4	H8	108.968
C3	C4	H9	108.968	C4	C3	H6	110.452
C4	C3	H7	110.452	C4	C5	H10	110.907
C4	C5	H11	111.040	C4	C5	H12	111.040
C5	C4	H8	110.271	C5	C4	H9	110.271
H6	C3	H7	107.075	H8	C4	H9	106.742
H10	C5	H11	107.925	H10	C5	H12	107.925
H11	C5	H12	107.864

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP3/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: MP3/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)