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	hartrees
Energy at 0K	-210.771518
Energy at 298.15K	-210.778793
HF Energy	-210.010058
Nuclear repulsion energy	152.801564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3020	25.86
2	A'	3080	2955	21.52
3	A'	3073	2948	4.49
4	A'	3056	2932	23.77
5	A'	2326	2232	1.16
6	A'	1507	1446	4.62
7	A'	1493	1432	0.73
8	A'	1475	1415	2.63
9	A'	1428	1370	1.11
10	A'	1404	1347	1.72
11	A'	1307	1253	4.72
12	A'	1129	1083	0.84
13	A'	1081	1037	0.04
14	A'	971	932	2.19
15	A'	889	852	1.68
16	A'	523	501	0.64
17	A'	346	332	0.08
18	A'	165	158	5.33
19	A"	3143	3015	50.50
20	A"	3130	3002	0.24
21	A"	3111	2985	0.26
22	A"	1498	1437	6.62
23	A"	1331	1277	0.04
24	A"	1265	1213	0.01
25	A"	1133	1087	0.01
26	A"	875	839	0.18
27	A"	748	717	2.17
28	A"	376	361	0.33
29	A"	250	239	0.02
30	A"	102	97	3.62

Atom	x (Å)	y (Å)	z (Å)
N1	-2.637	0.339	0.000
C2	-1.474	0.481	0.000
C3	0.000	0.637	0.000
C4	0.734	-0.717	0.000
C5	2.257	-0.532	0.000
H6	0.283	1.230	0.889
H7	0.283	1.230	-0.889
H8	0.419	-1.297	0.887
H9	0.419	-1.297	-0.887
H10	2.772	-1.509	0.000
H11	2.589	0.027	0.894
H12	2.589	0.027	-0.894

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1719	2.6537	3.5330	4.9705	3.1794	3.1794	3.5785	3.5785	5.7159	5.3108	5.3108
C2	1.1719		1.4819	2.5125	3.8656	2.1063	2.1063	2.7449	2.7449	4.6890	4.1844	4.1844
C3	2.6537	1.4819		1.5411	2.5419	1.1055	1.1055	2.1694	2.1694	3.5058	2.8059	2.8059
C4	3.5330	2.5125	1.5411		1.5333	2.1882	2.1882	1.1059	1.1059	2.1860	2.1891	2.1891
C5	4.9705	3.8656	2.5419	1.5333		2.7920	2.7920	2.1789	2.1789	1.1040	1.1059	1.1059
H6	3.1794	2.1063	1.1055	2.1882	2.7920		1.7785	2.5313	3.0926	3.8067	2.6011	3.1537
H7	3.1794	2.1063	1.1055	2.1882	2.7920	1.7785		3.0926	2.5313	3.8067	3.1537	2.6011
H8	3.5785	2.7449	2.1694	1.1059	2.1789	2.5313	3.0926		1.7748	2.5234	2.5418	3.1039
H9	3.5785	2.7449	2.1694	1.1059	2.1789	3.0926	2.5313	1.7748		2.5234	3.1039	2.5418
H10	5.7159	4.6890	3.5058	2.1860	1.1040	3.8067	3.8067	2.5234	2.5234		1.7867	1.7867
H11	5.3108	4.1844	2.8059	2.1891	1.1059	2.6011	3.1537	2.5418	3.1039	1.7867		1.7880
H12	5.3108	4.1844	2.8059	2.1891	1.1059	3.1537	2.6011	3.1039	2.5418	1.7867	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.080	C2	C3	C4	112.414
C2	C3	H6	108.103	C2	C3	H7	108.103
C3	C4	C5	111.542	C3	C4	H8	108.978
C3	C4	H9	108.978	C4	C3	H6	110.467
C4	C3	H7	110.467	C4	C5	H10	110.916
C4	C5	H11	111.050	C4	C5	H12	111.050
C5	C4	H8	110.243	C5	C4	H9	110.243
H6	C3	H7	107.100	H8	C4	H9	106.724
H10	C5	H11	107.904	H10	C5	H12	107.904
H11	C5	H12	107.874

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

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

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)