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	hartrees
Energy at 0K	-210.762433
Energy at 298.15K	-210.769740
HF Energy	-210.007937
Nuclear repulsion energy	158.861538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3036	17.62
2	A'	3226	3030	32.34
3	A'	3133	2943	6.27
4	A'	3125	2935	14.26
5	A'	2199	2065	0.00
6	A'	1556	1462	12.69
7	A'	1548	1454	7.84
8	A'	1469	1379	4.31
9	A'	1383	1299	6.17
10	A'	1230	1155	1.59
11	A'	1153	1083	3.28
12	A'	965	906	0.48
13	A'	790	742	0.52
14	A'	547	514	0.85
15	A'	361	339	0.17
16	A'	296	278	0.53
17	A'	220	207	2.05
18	A"	3232	3036	11.79
19	A"	3223	3027	0.06
20	A"	3125	2935	17.59
21	A"	1535	1442	3.93
22	A"	1534	1441	0.37
23	A"	1447	1359	4.60
24	A"	1362	1279	0.35
25	A"	1172	1101	2.28
26	A"	1006	944	0.16
27	A"	963	905	1.33
28	A"	562	527	0.38
29	A"	239	225	0.02
30	A"	183	172	4.15

Atom	x (Å)	y (Å)	z (Å)
N1	0.413	-2.193	0.000
C2	0.025	-1.077	0.000
C3	-0.443	0.314	0.000
C4	0.025	1.031	1.268
C5	0.025	1.031	-1.268
H6	-1.535	0.276	0.000
H7	-0.358	2.050	1.273
H8	-0.328	0.522	2.162
H9	1.113	1.071	1.300
H10	-0.358	2.050	-1.273
H11	-0.328	0.522	-2.162
H12	1.113	1.071	-1.300

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1813	2.6494	3.4863	3.4863	3.1451	4.4968	3.5493	3.5827	4.4968	3.5493	3.5827
C2	1.1813		1.4681	2.4604	2.4604	2.0654	3.3983	2.7127	2.7368	3.3983	2.7127	2.7368
C3	2.6494	1.4681		1.5303	1.5303	1.0926	2.1544	2.1753	2.1646	2.1544	2.1753	2.1646
C4	3.4863	2.4604	1.5303		2.5361	2.1479	1.0888	1.0877	1.0888	2.7643	3.4857	2.7894
C5	3.4863	2.4604	1.5303	2.5361		2.1479	2.7643	3.4857	2.7894	1.0888	1.0877	1.0888
H6	3.1451	2.0654	1.0926	2.1479	2.1479		2.4806	2.4887	3.0554	2.4806	2.4887	3.0554
H7	4.4968	3.3983	2.1544	1.0888	2.7643	2.4806		1.7683	1.7673	2.5454	3.7596	3.1214
H8	3.5493	2.7127	2.1753	1.0877	3.4857	2.4887	1.7683		1.7662	3.7596	4.3244	3.7902
H9	3.5827	2.7368	2.1646	1.0888	2.7894	3.0554	1.7673	1.7662		3.1214	3.7902	2.6006
H10	4.4968	3.3983	2.1544	2.7643	1.0888	2.4806	2.5454	3.7596	3.1214		1.7683	1.7673
H11	3.5493	2.7127	2.1753	3.4857	1.0877	2.4887	3.7596	4.3244	3.7902	1.7683		1.7662
H12	3.5827	2.7368	2.1646	2.7894	1.0888	3.0554	3.1214	3.7902	2.6006	1.7673	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.436	C2	C3	C4	110.271
C2	C3	C5	110.271	C2	C3	H6	106.604
C3	C4	H7	109.532	C3	C4	H8	111.260
C3	C4	H9	110.338	C3	C5	H10	109.532
C3	C5	H11	111.260	C3	C5	H12	110.338
C4	C3	C5	111.922	C4	C3	H6	108.804
C5	C3	H6	108.804	H7	C4	H8	108.666
H7	C4	H9	108.499	H8	C4	H9	108.483
H10	C5	H11	108.666	H10	C5	H12	108.499
H11	C5	H12	108.483

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)

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

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 CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

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

States and conformations

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)