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	hartrees
Energy at 0K	-210.014189
Energy at 298.15K	-210.021752
HF Energy	-210.014189
Nuclear repulsion energy	154.480128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	2959	38.95
2	A'	3212	2916	16.26
3	A'	3198	2904	12.83
4	A'	3175	2883	32.96
5	A'	2603	2363	17.37
6	A'	1608	1460	5.17
7	A'	1592	1446	1.04
8	A'	1578	1433	3.49
9	A'	1535	1394	1.52
10	A'	1508	1370	2.42
11	A'	1407	1277	5.51
12	A'	1201	1091	1.57
13	A'	1118	1015	0.09
14	A'	1010	917	4.71
15	A'	941	854	2.71
16	A'	579	526	1.21
17	A'	373	339	0.36
18	A'	183	166	7.22
19	A"	3267	2966	47.01
20	A"	3248	2949	23.74
21	A"	3227	2930	0.12
22	A"	1595	1449	7.30
23	A"	1427	1296	0.06
24	A"	1357	1232	0.01
25	A"	1220	1108	0.04
26	A"	938	852	0.09
27	A"	797	724	2.83
28	A"	433	393	1.07
29	A"	263	239	0.03
30	A"	109	99	4.60

Atom	x (Å)	y (Å)	z (Å)
N1	-2.597	0.372	0.000
C2	-1.466	0.493	0.000
C3	0.000	0.635	0.000
C4	0.719	-0.720	0.000
C5	2.236	-0.559	0.000
H6	0.278	1.220	0.878
H7	0.278	1.220	-0.878
H8	0.403	-1.290	0.876
H9	0.403	-1.290	-0.876
H10	2.726	-1.533	0.000
H11	2.577	-0.013	0.884
H12	2.577	-0.013	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1369	2.6098	3.4908	4.9212	3.1227	3.1227	3.5393	3.5393	5.6537	5.2628	5.2628
C2	1.1369		1.4729	2.4995	3.8486	2.0831	2.0831	2.7281	2.7281	4.6569	4.1697	4.1697
C3	2.6098	1.4729		1.5333	2.5343	1.0913	1.0913	2.1528	2.1528	3.4833	2.8005	2.8005
C4	3.4908	2.4995	1.5333		1.5251	2.1741	2.1741	1.0923	1.0923	2.1659	2.1752	2.1752
C5	4.9212	3.8486	2.5343	1.5251		2.7871	2.7871	2.1593	2.1593	1.0912	1.0930	1.0930
H6	3.1227	2.0831	1.0913	2.1741	2.7871		1.7568	2.5129	3.0647	3.7877	2.6092	3.1484
H7	3.1227	2.0831	1.0913	2.1741	2.7871	1.7568		3.0647	2.5129	3.7877	3.1484	2.6092
H8	3.5393	2.7281	2.1528	1.0923	2.1593	2.5129	3.0647		1.7520	2.4951	2.5216	3.0748
H9	3.5393	2.7281	2.1528	1.0923	2.1593	3.0647	2.5129	1.7520		2.4951	3.0748	2.5216
H10	5.6537	4.6569	3.4833	2.1659	1.0912	3.7877	3.7877	2.4951	2.4951		1.7645	1.7645
H11	5.2628	4.1697	2.8005	2.1752	1.0930	2.6092	3.1484	2.5216	3.0748	1.7645		1.7672
H12	5.2628	4.1697	2.8005	2.1752	1.0930	3.1484	2.6092	3.0748	2.5216	1.7645	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.354	C2	C3	C4	112.482
C2	C3	H6	107.733	C2	C3	H7	107.733
C3	C4	C5	111.920	C3	C4	H8	108.997
C3	C4	H9	108.997	C4	C3	H6	110.737
C4	C3	H7	110.737	C4	C5	H10	110.662
C4	C5	H11	111.298	C4	C5	H12	111.298
C5	C4	H8	110.068	C5	C4	H9	110.068
H6	C3	H7	107.205	H8	C4	H9	106.639
H10	C5	H11	107.773	H10	C5	H12	107.773
H11	C5	H12	107.879

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: HF/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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Number	Element	Mulliken
1	N	-0.168
2	C	-0.071
3	C	0.001
4	C	-0.101
5	C	-0.037
6	H	0.081
7	H	0.081
8	H	0.050
9	H	0.050
10	H	0.044
11	H	0.035
12	H	0.035

	x	y	z	Total
	4.221	0.086	0.000	4.222
CHELPG
AIM
ESP

	x	y	z
x	8.561	-0.206	0.000
y	-0.206	5.746	0.000
z	0.000	0.000	5.404

<r²>	159.203
(<r²>)^1/2	12.618

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)