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	hartrees
Energy at 0K	-210.769817
Energy at 298.15K	-210.777125
HF Energy	-210.011834
Nuclear repulsion energy	153.274139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	2994	22.89
2	A'	3112	2926	21.83
3	A'	3105	2920	1.75
4	A'	3088	2904	21.54
5	A'	2430	2285	3.28
6	A'	1513	1423	5.31
7	A'	1499	1409	0.81
8	A'	1481	1392	2.88
9	A'	1435	1349	1.51
10	A'	1410	1326	1.86
11	A'	1312	1234	4.20
12	A'	1134	1066	1.00
13	A'	1088	1023	0.03
14	A'	985	926	2.34
15	A'	896	842	1.82
16	A'	532	501	0.64
17	A'	348	327	0.09
18	A'	166	156	5.45
19	A"	3177	2987	45.52
20	A"	3163	2974	0.01
21	A"	3145	2957	0.13
22	A"	1504	1414	7.22
23	A"	1337	1257	0.04
24	A"	1270	1195	0.01
25	A"	1138	1070	0.03
26	A"	878	826	0.19
27	A"	751	706	2.50
28	A"	384	361	0.31
29	A"	251	236	0.02
30	A"	102	96	3.72

Atom	x (Å)	y (Å)	z (Å)
N1	-2.624	0.348	0.000
C2	-1.470	0.488	0.000
C3	0.000	0.637	0.000
C4	0.728	-0.720	0.000
C5	2.249	-0.541	0.000
H6	0.285	1.227	0.887
H7	0.285	1.227	-0.887
H8	0.412	-1.297	0.885
H9	0.412	-1.297	-0.885
H10	2.760	-1.516	0.000
H11	2.582	0.017	0.892
H12	2.582	0.017	-0.892

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1627	2.6396	3.5180	4.9533	3.1655	3.1655	3.5639	3.5639	5.6973	5.2924	5.2924
C2	1.1627		1.4770	2.5079	3.8584	2.1002	2.1002	2.7401	2.7401	4.6804	4.1756	4.1756
C3	2.6396	1.4770		1.5396	2.5387	1.1028	1.1028	2.1659	2.1659	3.5002	2.8014	2.8014
C4	3.5180	2.5079	1.5396		1.5314	2.1847	2.1847	1.1030	1.1030	2.1821	2.1853	2.1853
C5	4.9533	3.8584	2.5387	1.5314		2.7873	2.7873	2.1754	2.1754	1.1011	1.1031	1.1031
H6	3.1655	2.1002	1.1028	2.1847	2.7873		1.7736	2.5270	3.0863	3.7995	2.5966	3.1472
H7	3.1655	2.1002	1.1028	2.1847	2.7873	1.7736		3.0863	2.5270	3.7995	3.1472	2.5966
H8	3.5639	2.7401	2.1659	1.1030	2.1754	2.5270	3.0863		1.7702	2.5193	2.5375	3.0977
H9	3.5639	2.7401	2.1659	1.1030	2.1754	3.0863	2.5270	1.7702		2.5193	3.0977	2.5375
H10	5.6973	4.6804	3.5002	2.1821	1.1011	3.7995	3.7995	2.5193	2.5193		1.7822	1.7822
H11	5.2924	4.1756	2.8014	2.1853	1.1031	2.5966	3.1472	2.5375	3.0977	1.7822		1.7832
H12	5.2924	4.1756	2.8014	2.1853	1.1031	3.1472	2.5966	3.0977	2.5375	1.7822	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.841	C2	C3	C4	112.460
C2	C3	H6	108.118	C2	C3	H7	108.118
C3	C4	C5	111.511	C3	C4	H8	108.969
C3	C4	H9	108.969	C4	C3	H6	110.450
C4	C3	H7	110.450	C4	C5	H10	110.922
C4	C5	H11	111.049	C4	C5	H12	111.049
C5	C4	H8	110.269	C5	C4	H9	110.269
H6	C3	H7	107.053	H8	C4	H9	106.722
H10	C5	H11	107.914	H10	C5	H12	107.914
H11	C5	H12	107.851

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP3=FULL/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: MP3=FULL/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)