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	hartrees
Energy at 0K	-210.669654
Energy at 298.15K	-210.676930
HF Energy	-209.992134
Nuclear repulsion energy	153.601856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3019	19.95
2	A'	3123	2945	19.34
3	A'	3109	2931	1.20
4	A'	3106	2929	15.40
5	A'	2215	2089	0.12
6	A'	1570	1481	6.72
7	A'	1557	1468	1.55
8	A'	1536	1449	3.08
9	A'	1475	1391	3.13
10	A'	1435	1353	2.03
11	A'	1342	1265	0.99
12	A'	1153	1087	3.41
13	A'	1096	1033	0.05
14	A'	984	928	1.87
15	A'	907	855	2.03
16	A'	521	491	0.81
17	A'	352	332	0.03
18	A'	162	153	5.85
19	A"	3197	3015	36.55
20	A"	3175	2994	2.76
21	A"	3156	2976	0.11
22	A"	1564	1475	8.80
23	A"	1367	1290	0.02
24	A"	1303	1228	0.06
25	A"	1166	1100	0.19
26	A"	904	852	0.16
27	A"	765	721	3.87
28	A"	367	346	0.45
29	A"	252	238	0.01
30	A"	101	95	3.99

Atom	x (Å)	y (Å)	z (Å)
N1	-2.628	0.328	0.000
C2	-1.457	0.480	0.000
C3	0.000	0.637	0.000
C4	0.729	-0.713	0.000
C5	2.243	-0.527	0.000
H6	0.288	1.223	0.880
H7	0.288	1.223	-0.880
H8	0.418	-1.286	0.879
H9	0.418	-1.286	-0.879
H10	2.754	-1.493	0.000
H11	2.571	0.027	0.885
H12	2.571	0.027	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1808	2.6466	3.5154	4.9461	3.1751	3.1751	3.5578	3.5578	5.6822	5.2827	5.2827
C2	1.1808		1.4659	2.4911	3.8352	2.0912	2.0912	2.7221	2.7221	4.6509	4.1493	4.1493
C3	2.6466	1.4659		1.5345	2.5272	1.0958	1.0958	2.1558	2.1558	3.4818	2.7867	2.7867
C4	3.5154	2.4911	1.5345		1.5253	2.1716	2.1716	1.0947	1.0947	2.1699	2.1729	2.1729
C5	4.9461	3.8352	2.5272	1.5253		2.7673	2.7673	2.1637	2.1637	1.0931	1.0942	1.0942
H6	3.1751	2.0912	1.0958	2.1716	2.7673		1.7609	2.5124	3.0671	3.7725	2.5772	3.1240
H7	3.1751	2.0912	1.0958	2.1716	2.7673	1.7609		3.0671	2.5124	3.7725	3.1240	2.5772
H8	3.5578	2.7221	2.1558	1.0947	2.1637	2.5124	3.0671		1.7576	2.5047	2.5219	3.0776
H9	3.5578	2.7221	2.1558	1.0947	2.1637	3.0671	2.5124	1.7576		2.5047	3.0776	2.5219
H10	5.6822	4.6509	3.4818	2.1699	1.0931	3.7725	3.7725	2.5047	2.5047		1.7682	1.7682
H11	5.2827	4.1493	2.7867	2.1729	1.0942	2.5772	3.1240	2.5219	3.0776	1.7682		1.7704
H12	5.2827	4.1493	2.7867	2.1729	1.0942	3.1240	2.5772	3.0776	2.5219	1.7682	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.746	C2	C3	C4	112.227
C2	C3	H6	108.576	C2	C3	H7	108.576
C3	C4	C5	111.369	C3	C4	H8	109.008
C3	C4	H9	109.008	C4	C3	H6	110.185
C4	C3	H7	110.185	C4	C5	H10	110.856
C4	C5	H11	111.036	C4	C5	H12	111.036
C5	C4	H8	110.269	C5	C4	H9	110.269
H6	C3	H7	106.928	H8	C4	H9	106.795
H10	C5	H11	107.888	H10	C5	H12	107.888
H11	C5	H12	108.000

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)