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	hartrees
Energy at 0K	-210.692441
Energy at 298.15K	-210.699742
HF Energy	-209.992423
Nuclear repulsion energy	153.747358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3017	19.73
2	A'	3124	2943	19.27
3	A'	3109	2929	1.14
4	A'	3107	2927	15.26
5	A'	2223	2095	0.08
6	A'	1571	1480	6.88
7	A'	1558	1468	1.58
8	A'	1536	1448	3.15
9	A'	1476	1391	3.27
10	A'	1437	1354	2.05
11	A'	1344	1266	0.91
12	A'	1154	1088	3.44
13	A'	1097	1034	0.05
14	A'	986	929	1.84
15	A'	909	856	2.04
16	A'	525	495	0.85
17	A'	354	333	0.04
18	A'	164	155	5.85
19	A"	3198	3013	36.03
20	A"	3176	2992	2.83
21	A"	3157	2974	0.11
22	A"	1565	1474	8.92
23	A"	1369	1290	0.02
24	A"	1304	1229	0.06
25	A"	1168	1100	0.21
26	A"	905	853	0.16
27	A"	766	722	3.96
28	A"	376	354	0.46
29	A"	253	239	0.01
30	A"	102	96	4.00

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	179.036	C2	C3	C4	112.264
C2	C3	H6	108.579	C2	C3	H7	108.579
C3	C4	C5	111.360	C3	C4	H8	109.022
C3	C4	H9	109.022	C4	C3	H6	110.174
C4	C3	H7	110.174	C4	C5	H10	110.891
C4	C5	H11	111.047	C4	C5	H12	111.047
C5	C4	H8	110.271	C5	C4	H9	110.271
H6	C3	H7	106.904	H8	C4	H9	106.772
H10	C5	H11	107.869	H10	C5	H12	107.869
H11	C5	H12	107.978

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)