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	hartrees
Energy at 0K	-210.811636
Energy at 298.15K	-210.818882
HF Energy	-210.061310
Nuclear repulsion energy	154.239319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3014	22.86
2	A'	3109	2947	23.70
3	A'	3098	2937	0.08
4	A'	3083	2922	18.74
5	A'	2215	2100	0.02
6	A'	1529	1450	7.32
7	A'	1515	1436	1.38
8	A'	1495	1417	3.30
9	A'	1440	1365	2.55
10	A'	1417	1343	2.02
11	A'	1322	1253	1.53
12	A'	1138	1078	1.52
13	A'	1080	1023	0.19
14	A'	972	921	1.44
15	A'	896	850	1.67
16	A'	522	495	0.62
17	A'	346	328	0.05
18	A'	158	150	5.72
19	A"	3177	3011	42.44
20	A"	3160	2995	0.02
21	A"	3143	2980	0.02
22	A"	1523	1443	8.11
23	A"	1345	1275	0.11
24	A"	1279	1212	0.03
25	A"	1145	1086	0.00
26	A"	893	846	0.16
27	A"	759	719	1.79
28	A"	361	342	0.20
29	A"	241	228	0.00
30	A"	95	91	4.04

Atom	x (Å)	y (Å)	z (Å)
N1	-2.611	0.324	0.000
C2	-1.452	0.488	0.000
C3	0.000	0.640	0.000
C4	0.722	-0.711	0.000
C5	2.234	-0.532	0.000
H6	0.287	1.219	0.880
H7	0.287	1.219	-0.880
H8	0.408	-1.279	0.877
H9	0.408	-1.279	-0.877
H10	2.741	-1.497	0.000
H11	2.561	0.019	0.883
H12	2.561	0.019	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1703	2.6299	3.4903	4.9203	3.1575	3.1575	3.5294	3.5294	5.6529	5.2554	5.2554
C2	1.1703		1.4601	2.4829	3.8247	2.0814	2.0814	2.7113	2.7113	4.6385	4.1355	4.1355
C3	2.6299	1.4601		1.5317	2.5227	1.0918	1.0918	2.1486	2.1486	3.4748	2.7789	2.7789
C4	3.4903	2.4829	1.5317		1.5227	2.1656	2.1656	1.0910	1.0910	2.1658	2.1665	2.1665
C5	4.9203	3.8247	2.5227	1.5227		2.7629	2.7629	2.1590	2.1590	1.0896	1.0911	1.0911
H6	3.1575	2.0814	1.0918	2.1656	2.7629		1.7595	2.5009	3.0564	3.7646	2.5713	3.1177
H7	3.1575	2.0814	1.0918	2.1656	2.7629	1.7595		3.0564	2.5009	3.7646	3.1177	2.5713
H8	3.5294	2.7113	2.1486	1.0910	2.1590	2.5009	3.0564		1.7547	2.5012	2.5133	3.0687
H9	3.5294	2.7113	2.1486	1.0910	2.1590	3.0564	2.5009	1.7547		2.5012	3.0687	2.5133
H10	5.6529	4.6385	3.4748	2.1658	1.0896	3.7646	3.7646	2.5012	2.5012		1.7636	1.7636
H11	5.2554	4.1355	2.7789	2.1665	1.0911	2.5713	3.1177	2.5133	3.0687	1.7636		1.7666
H12	5.2554	4.1355	2.7789	2.1665	1.0911	3.1177	2.5713	3.0687	2.5133	1.7636	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	177.957	C2	C3	C4	112.157
C2	C3	H6	108.436	C2	C3	H7	108.436
C3	C4	C5	111.368	C3	C4	H8	108.855
C3	C4	H9	108.855	C4	C3	H6	110.147
C4	C3	H7	110.147	C4	C5	H10	110.928
C4	C5	H11	110.892	C4	C5	H12	110.892
C5	C4	H8	110.294	C5	C4	H9	110.294
H6	C3	H7	107.376	H8	C4	H9	107.059
H10	C5	H11	107.948	H10	C5	H12	107.948
H11	C5	H12	108.108

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)