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	hartrees
Energy at 0K	-210.590453
Energy at 298.15K	-210.597870
HF Energy	-209.997080
Nuclear repulsion energy	154.473622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	2997	26.84
2	A'	3182	2939	22.76
3	A'	3175	2933	0.35
4	A'	3160	2919	19.96
5	A'	2495	2304	6.73
6	A'	1603	1481	6.37
7	A'	1589	1468	1.48
8	A'	1572	1452	3.12
9	A'	1518	1402	2.74
10	A'	1486	1373	2.27
11	A'	1385	1280	1.39
12	A'	1184	1093	3.02
13	A'	1115	1030	0.01
14	A'	1007	930	3.45
15	A'	930	859	2.20
16	A'	554	512	1.04
17	A'	364	336	0.19
18	A'	174	161	7.06
19	A"	3243	2995	50.08
20	A"	3227	2981	0.48
21	A"	3211	2966	0.01
22	A"	1594	1473	8.48
23	A"	1403	1296	0.04
24	A"	1336	1234	0.05
25	A"	1201	1109	0.14
26	A"	926	855	0.09
27	A"	781	721	3.49
28	A"	403	372	0.96
29	A"	253	234	0.01
30	A"	104	96	4.53

Atom	x (Å)	y (Å)	z (Å)
N1	-2.604	0.355	0.000
C2	-1.460	0.486	0.000
C3	0.000	0.634	0.000
C4	0.721	-0.717	0.000
C5	2.234	-0.543	0.000
H6	0.283	1.217	0.876
H7	0.283	1.217	-0.876
H8	0.409	-1.288	0.874
H9	0.409	-1.288	-0.874
H10	2.735	-1.510	0.000
H11	2.567	0.005	0.881
H12	2.567	0.005	-0.881

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1511	2.6185	3.4935	4.9207	3.1370	3.1370	3.5410	3.5410	5.6550	5.2573	5.2573
C2	1.1511		1.4675	2.4910	3.8350	2.0829	2.0829	2.7207	2.7207	4.6454	4.1507	4.1507
C3	2.6185	1.4675		1.5314	2.5254	1.0898	1.0898	2.1501	2.1501	3.4748	2.7863	2.7863
C4	3.4935	2.4910	1.5314		1.5232	2.1681	2.1681	1.0896	1.0896	2.1641	2.1694	2.1694
C5	4.9207	3.8350	2.5254	1.5232		2.7703	2.7703	2.1566	2.1566	1.0884	1.0898	1.0898
H6	3.1370	2.0829	1.0898	2.1681	2.7703		1.7526	2.5074	3.0581	3.7703	2.5864	3.1270
H7	3.1370	2.0829	1.0898	2.1681	2.7703	1.7526		3.0581	2.5074	3.7703	3.1270	2.5864
H8	3.5410	2.7207	2.1501	1.0896	2.1566	2.5074	3.0581		1.7486	2.4949	2.5158	3.0677
H9	3.5410	2.7207	2.1501	1.0896	2.1566	3.0581	2.5074	1.7486		2.4949	3.0677	2.5158
H10	5.6550	4.6454	3.4748	2.1641	1.0884	3.7703	3.7703	2.4949	2.4949		1.7601	1.7601
H11	5.2573	4.1507	2.7863	2.1694	1.0898	2.5864	3.1270	2.5158	3.0677	1.7601		1.7624
H12	5.2573	4.1507	2.7863	2.1694	1.0898	3.1270	2.5864	3.0677	2.5158	1.7601	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.266	C2	C3	C4	112.310
C2	C3	H6	108.171	C2	C3	H7	108.171
C3	C4	C5	111.532	C3	C4	H8	109.073
C3	C4	H9	109.073	C4	C3	H6	110.477
C4	C3	H7	110.477	C4	C5	H10	110.825
C4	C5	H11	111.165	C4	C5	H12	111.165
C5	C4	H8	110.155	C5	C4	H9	110.155
H6	C3	H7	107.050	H8	C4	H9	106.722
H10	C5	H11	107.810	H10	C5	H12	107.810
H11	C5	H12	107.918

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)