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	hartrees
Energy at 0K	-211.295029
Energy at 298.15K	-211.302286
HF Energy	-211.295029
Nuclear repulsion energy	159.453739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3011	12.16
2	A'	3153	3002	23.73
3	A'	3078	2932	4.47
4	A'	3065	2919	11.34
5	A'	2420	2305	8.98
6	A'	1512	1440	7.78
7	A'	1500	1429	8.08
8	A'	1420	1352	2.77
9	A'	1350	1286	6.45
10	A'	1197	1140	2.00
11	A'	1126	1072	4.33
12	A'	945	900	0.81
13	A'	784	747	0.81
14	A'	560	533	1.27
15	A'	354	337	0.31
16	A'	287	273	1.13
17	A'	220	209	2.17
18	A"	3161	3010	8.86
19	A"	3149	2999	0.04
20	A"	3064	2919	11.22
21	A"	1490	1419	2.83
22	A"	1485	1415	0.68
23	A"	1397	1331	3.32
24	A"	1322	1259	0.42
25	A"	1144	1090	1.52
26	A"	976	929	0.64
27	A"	933	889	1.77
28	A"	585	557	0.04
29	A"	219	208	0.12
30	A"	189	180	4.53

Atom	x (Å)	y (Å)	z (Å)
N1	0.406	-2.168	0.000
C2	0.027	-1.082	0.000
C3	-0.445	0.308	0.000
C4	0.027	1.025	1.270
C5	0.027	1.025	-1.270
H6	-1.539	0.267	0.000
H7	-0.365	2.045	1.280
H8	-0.315	0.508	2.168
H9	1.118	1.074	1.294
H10	-0.365	2.045	-1.280
H11	-0.315	0.508	-2.168
H12	1.118	1.074	-1.294

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1503	2.6188	3.4576	3.4576	3.1170	4.4704	3.5188	3.5627	4.4704	3.5188	3.5627
C2	1.1503		1.4685	2.4605	2.4605	2.0673	3.4017	2.7102	2.7412	3.4017	2.7102	2.7412
C3	2.6188	1.4685		1.5326	1.5326	1.0952	2.1590	2.1807	2.1688	2.1590	2.1807	2.1688
C4	3.4576	2.4605	1.5326		2.5392	2.1542	1.0923	1.0911	1.0926	2.7741	3.4927	2.7865
C5	3.4576	2.4605	1.5326	2.5392		2.1542	2.7741	3.4927	2.7865	1.0923	1.0911	1.0926
H6	3.1170	2.0673	1.0952	2.1542	2.1542		2.4857	2.5013	3.0640	2.4857	2.5013	3.0640
H7	4.4704	3.4017	2.1590	1.0923	2.7741	2.4857		1.7750	1.7730	2.5608	3.7752	3.1257
H8	3.5188	2.7102	2.1807	1.0911	3.4927	2.5013	1.7750		1.7711	3.7752	4.3352	3.7889
H9	3.5627	2.7412	2.1688	1.0926	2.7865	3.0640	1.7730	1.7711		3.1257	3.7889	2.5878
H10	4.4704	3.4017	2.1590	2.7741	1.0923	2.4857	2.5608	3.7752	3.1257		1.7750	1.7730
H11	3.5188	2.7102	2.1807	3.4927	1.0911	2.5013	3.7752	4.3352	3.7889	1.7750		1.7711
H12	3.5627	2.7412	2.1688	2.7865	1.0926	3.0640	3.1257	3.7889	2.5878	1.7730	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.494	C2	C3	C4	110.125
C2	C3	C5	110.125	C2	C3	H6	106.585
C3	C4	H7	109.528	C3	C4	H8	111.322
C3	C4	H9	110.291	C3	C5	H10	109.528
C3	C5	H11	111.322	C3	C5	H12	110.291
C4	C3	C5	111.872	C4	C3	H6	108.988
C5	C3	H6	108.988	H7	C4	H8	108.768
H7	C4	H9	108.475	H8	C4	H9	108.393
H10	C5	H11	108.768	H10	C5	H12	108.475
H11	C5	H12	108.393

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

using model chemistry: M06-2X/6-31G(2df,p)

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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Number	Element	Mulliken
1	N	-0.272
2	C	0.207
3	C	-0.166
4	C	-0.410
5	C	-0.410
6	H	0.154
7	H	0.141
8	H	0.156
9	H	0.152
10	H	0.141
11	H	0.156
12	H	0.152

	x	y	z	Total
	-1.126	3.757	0.000	3.922
CHELPG
AIM
ESP

	x	y	z
x	5.809	-0.564	0.000
y	-0.564	8.134	0.000
z	0.000	0.000	6.423

<r²>	127.953
(<r²>)^1/2	11.312

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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