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	hartrees
Energy at 0K	-210.972949
Energy at 298.15K	-210.965923
HF Energy	-209.997892
Nuclear repulsion energy	154.693074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3087	44.06
2	A'	3234	3047	21.41
3	A'	3225	3038	8.60
4	A'	3203	3018	30.03
5	A'	2614	2463	15.70
6	A'	1653	1557	3.87
7	A'	1637	1543	0.98
8	A'	1622	1528	2.65
9	A'	1571	1480	1.13
10	A'	1538	1449	2.50
11	A'	1437	1354	3.50
12	A'	1215	1145	2.73
13	A'	1116	1052	0.09
14	A'	1011	952	5.11
15	A'	947	892	2.80
16	A'	580	546	1.36
17	A'	374	352	0.39
18	A'	183	172	8.10
19	A"	3286	3096	58.25
20	A"	3266	3077	17.74
21	A"	3248	3061	1.51
22	A"	1644	1549	6.79
23	A"	1451	1367	0.06
24	A"	1381	1301	0.08
25	A"	1244	1172	0.05
26	A"	953	898	0.03
27	A"	802	756	2.50
28	A"	432	407	1.54
29	A"	258	243	0.01
30	A"	107	101	5.00

Atom	x (Å)	y (Å)	z (Å)
N1	-2.626	0.334	0.000
C2	-1.455	0.479	0.000
C3	0.000	0.635	0.000
C4	0.728	-0.714	0.000
C5	2.241	-0.528	0.000
H6	0.288	1.220	0.880
H7	0.288	1.220	-0.880
H8	0.417	-1.287	0.878
H9	0.417	-1.287	-0.878
H10	2.752	-1.493	0.000
H11	2.568	0.026	0.885
H12	2.568	0.026	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1795	2.6431	3.5141	4.9421	3.1707	3.1707	3.5579	3.5579	5.6798	5.2780	5.2780
C2	1.1795		1.4637	2.4883	3.8306	2.0891	2.0891	2.7199	2.7199	4.6468	4.1447	4.1447
C3	2.6431	1.4637		1.5328	2.5243	1.0956	1.0956	2.1542	2.1542	3.4789	2.7839	2.7839
C4	3.5141	2.4883	1.5328		1.5236	2.1698	2.1698	1.0944	1.0944	2.1685	2.1713	2.1713
C5	4.9421	3.8306	2.5243	1.5236		2.7641	2.7641	2.1620	2.1620	1.0927	1.0938	1.0938
H6	3.1707	2.0891	1.0956	2.1698	2.7641		1.7602	2.5108	3.0654	3.7691	2.5738	3.1208
H7	3.1707	2.0891	1.0956	2.1698	2.7641	1.7602		3.0654	2.5108	3.7691	3.1208	2.5738
H8	3.5579	2.7199	2.1542	1.0944	2.1620	2.5108	3.0654		1.7569	2.5033	2.5204	3.0759
H9	3.5579	2.7199	2.1542	1.0944	2.1620	3.0654	2.5108	1.7569		2.5033	3.0759	2.5204
H10	5.6798	4.6468	3.4789	2.1685	1.0927	3.7691	3.7691	2.5033	2.5033		1.7675	1.7675
H11	5.2780	4.1447	2.7839	2.1713	1.0938	2.5738	3.1208	2.5204	3.0759	1.7675		1.7696
H12	5.2780	4.1447	2.7839	2.1713	1.0938	3.1208	2.5738	3.0759	2.5204	1.7675	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.042	C2	C3	C4	112.329
C2	C3	H6	107.938	C2	C3	H7	107.938
C3	C4	C5	111.614	C3	C4	H8	109.099
C3	C4	H9	109.099	C4	C3	H6	110.608
C4	C3	H7	110.608	C4	C5	H10	110.701
C4	C5	H11	111.290	C4	C5	H12	111.290
C5	C4	H8	110.056	C5	C4	H9	110.056
H6	C3	H7	107.227	H8	C4	H9	106.789
H10	C5	H11	107.755	H10	C5	H12	107.755
H11	C5	H12	107.893

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: G2

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: G2

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)