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	hartrees
Energy at 0K	-210.714362
Energy at 298.15K	-210.721660
HF Energy	-209.994456
Nuclear repulsion energy	158.422472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3010	22.73
2	A'	3156	3005	38.70
3	A'	3076	2929	14.83
4	A'	3072	2926	5.07
5	A'	2341	2229	1.13
6	A'	1558	1483	10.50
7	A'	1550	1476	6.69
8	A'	1476	1405	3.80
9	A'	1395	1328	6.27
10	A'	1232	1173	2.39
11	A'	1159	1104	5.24
12	A'	960	914	0.36
13	A'	786	749	1.02
14	A'	554	527	1.07
15	A'	363	345	0.23
16	A'	295	281	0.84
17	A'	223	212	2.49
18	A"	3159	3008	14.14
19	A"	3152	3001	0.22
20	A"	3073	2926	15.89
21	A"	1539	1466	3.29
22	A"	1537	1464	0.37
23	A"	1456	1386	4.55
24	A"	1378	1312	0.28
25	A"	1172	1116	1.83
26	A"	1004	956	0.33
27	A"	964	918	1.77
28	A"	566	539	0.03
29	A"	239	227	0.01
30	A"	186	177	4.80

Atom	x (Å)	y (Å)	z (Å)
N1	0.407	-2.192	0.000
C2	0.027	-1.088	0.000
C3	-0.443	0.316	0.000
C4	0.027	1.033	1.274
C5	0.027	1.033	-1.274
H6	-1.541	0.277	0.000
H7	-0.363	2.058	1.285
H8	-0.326	0.517	2.174
H9	1.122	1.078	1.308
H10	-0.363	2.058	-1.285
H11	-0.326	0.517	-2.174
H12	1.122	1.078	-1.308

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1683	2.6482	3.4887	3.4887	3.1456	4.5067	3.5499	3.5940	4.5067	3.5499	3.5940
C2	1.1683		1.4799	2.4740	2.4740	2.0790	3.4203	2.7247	2.7567	3.4203	2.7247	2.7567
C3	2.6482	1.4799		1.5357	1.5357	1.0995	2.1664	2.1863	2.1770	2.1664	2.1863	2.1770
C4	3.4887	2.4740	1.5357		2.5485	2.1574	1.0967	1.0957	1.0965	2.7844	3.5044	2.8054
C5	3.4887	2.4740	1.5357	2.5485		2.1574	2.7844	3.5044	2.8054	1.0967	1.0957	1.0965
H6	3.1456	2.0790	1.0995	2.1574	2.1574		2.4924	2.5021	3.0733	2.4924	2.5021	3.0733
H7	4.5067	3.4203	2.1664	1.0967	2.7844	2.4924		1.7797	1.7792	2.5702	3.7871	3.1448
H8	3.5499	2.7247	2.1863	1.0957	3.5044	2.5021	1.7797		1.7778	3.7871	4.3479	3.8126
H9	3.5940	2.7567	2.1770	1.0965	2.8054	3.0733	1.7792	1.7778		3.1448	3.8126	2.6163
H10	4.5067	3.4203	2.1664	2.7844	1.0967	2.4924	2.5702	3.7871	3.1448		1.7797	1.7792
H11	3.5499	2.7247	2.1863	3.5044	1.0957	2.5021	3.7871	4.3479	3.8126	1.7797		1.7778
H12	3.5940	2.7567	2.1770	2.8054	1.0965	3.0733	3.1448	3.8126	2.6163	1.7792	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.517	C2	C3	C4	110.236
C2	C3	C5	110.236	C2	C3	H6	106.484
C3	C4	H7	109.640	C3	C4	H8	111.275
C3	C4	H9	110.489	C3	C5	H10	109.640
C3	C5	H11	111.275	C3	C5	H12	110.489
C4	C3	C5	112.148	C4	C3	H6	108.776
C5	C3	H6	108.776	H7	C4	H8	108.541
H7	C4	H9	108.435	H8	C4	H9	108.389
H10	C5	H11	108.541	H10	C5	H12	108.435
H11	C5	H12	108.389

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

using model chemistry: QCISD/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 CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

using model chemistry: QCISD/6-31G*

States and conformations

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