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	hartrees
Energy at 0K	-210.854141
Energy at 298.15K	-210.861405
HF Energy	-210.063558
Nuclear repulsion energy	154.099500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3002	30.76
2	A'	3088	2950	23.68
3	A'	3079	2941	3.39
4	A'	3059	2923	21.83
5	A'	2346	2242	2.10
6	A'	1534	1465	6.19
7	A'	1519	1451	0.99
8	A'	1504	1437	2.73
9	A'	1452	1387	1.64
10	A'	1432	1368	1.78
11	A'	1333	1274	2.64
12	A'	1140	1089	0.94
13	A'	1074	1026	0.10
14	A'	967	924	2.01
15	A'	894	854	1.64
16	A'	526	502	0.64
17	A'	347	332	0.09
18	A'	163	156	6.20
19	A"	3144	3003	50.93
20	A"	3128	2988	5.34
21	A"	3111	2972	0.14
22	A"	1525	1456	6.76
23	A"	1349	1289	0.14
24	A"	1285	1227	0.02
25	A"	1152	1100	0.01
26	A"	894	854	0.11
27	A"	757	723	1.30
28	A"	371	354	0.41
29	A"	236	226	0.00
30	A"	95	90	4.21

Atom	x (Å)	y (Å)	z (Å)
N1	-2.610	0.344	0.000
C2	-1.462	0.489	0.000
C3	0.000	0.637	0.000
C4	0.723	-0.717	0.000
C5	2.239	-0.540	0.000
H6	0.283	1.218	0.881
H7	0.283	1.218	-0.881
H8	0.409	-1.286	0.878
H9	0.409	-1.286	-0.878
H10	2.743	-1.509	0.000
H11	2.569	0.011	0.885
H12	2.569	0.011	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1576	2.6265	3.4978	4.9296	3.1483	3.1483	3.5421	3.5421	5.6648	5.2643	5.2643
C2	1.1576		1.4691	2.4950	3.8415	2.0864	2.0864	2.7242	2.7242	4.6550	4.1537	4.1537
C3	2.6265	1.4691		1.5346	2.5301	1.0927	1.0927	2.1532	2.1532	3.4826	2.7879	2.7879
C4	3.4978	2.4950	1.5346		1.5268	2.1709	2.1709	1.0926	1.0926	2.1698	2.1721	2.1721
C5	4.9296	3.8415	2.5301	1.5268		2.7739	2.7739	2.1625	2.1625	1.0914	1.0931	1.0931
H6	3.1483	2.0864	1.0927	2.1709	2.7739		1.7616	2.5071	3.0628	3.7764	2.5845	3.1301
H7	3.1483	2.0864	1.0927	2.1709	2.7739	1.7616		3.0628	2.5071	3.7764	3.1301	2.5845
H8	3.5421	2.7242	2.1532	1.0926	2.1625	2.5071	3.0628		1.7569	2.5035	2.5184	3.0744
H9	3.5421	2.7242	2.1532	1.0926	2.1625	3.0628	2.5071	1.7569		2.5035	3.0744	2.5184
H10	5.6648	4.6550	3.4826	2.1698	1.0914	3.7764	3.7764	2.5035	2.5035		1.7668	1.7668
H11	5.2643	4.1537	2.7879	2.1721	1.0931	2.5845	3.1301	2.5184	3.0744	1.7668		1.7697
H12	5.2643	4.1537	2.7879	2.1721	1.0931	3.1301	2.5845	3.0744	2.5184	1.7668	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.618	C2	C3	C4	112.316
C2	C3	H6	108.163	C2	C3	H7	108.163
C3	C4	C5	111.476	C3	C4	H8	108.920
C3	C4	H9	108.920	C4	C3	H6	110.304
C4	C3	H7	110.304	C4	C5	H10	110.849
C4	C5	H11	110.928	C4	C5	H12	110.928
C5	C4	H8	110.191	C5	C4	H9	110.191
H6	C3	H7	107.429	H8	C4	H9	107.024
H10	C5	H11	107.960	H10	C5	H12	107.960
H11	C5	H12	108.090

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: QCISD/TZVP

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: QCISD/TZVP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)