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	hartrees
Energy at 0K	-210.789547
Energy at 298.15K	-210.796846
HF Energy	-210.011442
Nuclear repulsion energy	154.148922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3000	27.11
2	A'	3151	2935	24.75
3	A'	3143	2928	0.60
4	A'	3127	2913	23.14
5	A'	2439	2273	6.25
6	A'	1561	1455	6.64
7	A'	1549	1443	1.54
8	A'	1531	1426	2.83
9	A'	1477	1376	2.51
10	A'	1448	1349	1.70
11	A'	1348	1256	2.41
12	A'	1153	1075	1.70
13	A'	1095	1020	0.07
14	A'	987	920	2.49
15	A'	907	845	1.86
16	A'	530	494	0.88
17	A'	353	329	0.07
18	A'	166	155	6.55
19	A"	3215	2995	50.78
20	A"	3200	2982	0.32
21	A"	3183	2966	0.01
22	A"	1553	1447	8.28
23	A"	1364	1271	0.09
24	A"	1299	1210	0.06
25	A"	1165	1085	0.00
26	A"	901	839	0.14
27	A"	760	708	1.74
28	A"	375	349	0.32
29	A"	242	226	0.00
30	A"	97	90	4.51

Atom	x (Å)	y (Å)	z (Å)
N1	-2.614	0.352	0.000
C2	-1.462	0.485	0.000
C3	0.000	0.633	0.000
C4	0.726	-0.718	0.000
C5	2.241	-0.540	0.000
H6	0.281	1.215	0.877
H7	0.281	1.215	-0.877
H8	0.414	-1.287	0.875
H9	0.414	-1.287	-0.875
H10	2.742	-1.505	0.000
H11	2.569	0.009	0.881
H12	2.569	0.009	-0.881

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1592	2.6288	3.5065	4.9355	3.1453	3.1453	3.5525	3.5525	5.6685	5.2685	5.2685
C2	1.1592		1.4697	2.4968	3.8420	2.0834	2.0834	2.7253	2.7253	4.6514	4.1540	4.1540
C3	2.6288	1.4697		1.5339	2.5292	1.0895	1.0895	2.1505	2.1505	3.4772	2.7870	2.7870
C4	3.5065	2.4968	1.5339		1.5254	2.1690	2.1690	1.0892	1.0892	2.1646	2.1690	2.1690
C5	4.9355	3.8420	2.5292	1.5254		2.7731	2.7731	2.1584	2.1584	1.0875	1.0892	1.0892
H6	3.1453	2.0834	1.0895	2.1690	2.7731		1.7547	2.5054	3.0575	3.7717	2.5867	3.1280
H7	3.1453	2.0834	1.0895	2.1690	2.7731	1.7547		3.0575	2.5054	3.7717	3.1280	2.5867
H8	3.5525	2.7253	2.1505	1.0892	2.1584	2.5054	3.0575		1.7505	2.4964	2.5145	3.0673
H9	3.5525	2.7253	2.1505	1.0892	2.1584	3.0575	2.5054	1.7505		2.4964	3.0673	2.5145
H10	5.6685	4.6514	3.4772	2.1646	1.0875	3.7717	3.7717	2.4964	2.4964		1.7604	1.7604
H11	5.2685	4.1540	2.7870	2.1690	1.0892	2.5867	3.1280	2.5145	3.0673	1.7604		1.7629
H12	5.2685	4.1540	2.7870	2.1690	1.0892	3.1280	2.5867	3.0673	2.5145	1.7604	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.194	C2	C3	C4	112.440
C2	C3	H6	108.078	C2	C3	H7	108.078
C3	C4	C5	111.525	C3	C4	H8	108.958
C3	C4	H9	108.958	C4	C3	H6	110.394
C4	C3	H7	110.394	C4	C5	H10	110.756
C4	C5	H11	111.007	C4	C5	H12	111.007
C5	C4	H8	110.166	C5	C4	H9	110.166
H6	C3	H7	107.277	H8	C4	H9	106.946
H10	C5	H11	107.946	H10	C5	H12	107.946
H11	C5	H12	108.050

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP3=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)