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	hartrees
Energy at 0K	-211.459571
Energy at 298.15K	-211.466841
HF Energy	-211.459571
Nuclear repulsion energy	159.100320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3005	21.77
2	A'	3114	3000	36.94
3	A'	3044	2933	17.05
4	A'	3032	2921	3.10
5	A'	2355	2269	10.59
6	A'	1515	1460	11.46
7	A'	1506	1451	9.00
8	A'	1432	1380	3.18
9	A'	1357	1307	5.72
10	A'	1196	1152	3.44
11	A'	1134	1092	4.67
12	A'	924	890	0.47
13	A'	769	741	0.57
14	A'	556	535	1.17
15	A'	355	342	0.21
16	A'	284	274	1.07
17	A'	221	213	1.90
18	A"	3118	3004	14.56
19	A"	3109	2995	0.15
20	A"	3041	2930	15.99
21	A"	1495	1440	3.14
22	A"	1493	1439	1.51
23	A"	1411	1359	4.12
24	A"	1328	1279	0.30
25	A"	1125	1084	3.42
26	A"	973	937	0.01
27	A"	946	911	1.64
28	A"	579	558	0.07
29	A"	225	217	0.02
30	A"	191	184	4.50

Atom	x (Å)	y (Å)	z (Å)
N1	0.399	-2.175	0.000
C2	0.027	-1.085	0.000
C3	-0.434	0.307	0.000
C4	0.027	1.029	1.278
C5	0.027	1.029	-1.278
H6	-1.529	0.267	0.000
H7	-0.367	2.046	1.287
H8	-0.325	0.515	2.172
H9	1.116	1.081	1.320
H10	-0.367	2.046	-1.287
H11	-0.325	0.515	-2.172
H12	1.116	1.081	-1.320

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1518	2.6190	3.4693	3.4693	3.1114	4.4793	3.5326	3.5865	4.4793	3.5326	3.5865
C2	1.1518		1.4672	2.4700	2.4700	2.0613	3.4084	2.7208	2.7609	3.4084	2.7208	2.7609
C3	2.6190	1.4672		1.5380	1.5380	1.0949	2.1642	2.1849	2.1784	2.1642	2.1849	2.1784
C4	3.4693	2.4700	1.5380		2.5553	2.1525	1.0914	1.0902	1.0912	2.7869	3.5058	2.8169
C5	3.4693	2.4700	1.5380	2.5553		2.1525	2.7869	3.5058	2.8169	1.0914	1.0902	1.0912
H6	3.1114	2.0613	1.0949	2.1525	2.1525		2.4843	2.4958	3.0661	2.4843	2.4958	3.0661
H7	4.4793	3.4084	2.1642	1.0914	2.7869	2.4843		1.7697	1.7697	2.5735	3.7832	3.1502
H8	3.5326	2.7208	2.1849	1.0902	3.5058	2.4958	1.7697		1.7680	3.7832	4.3446	3.8200
H9	3.5865	2.7609	2.1784	1.0912	2.8169	3.0661	1.7697	1.7680		3.1502	3.8200	2.6392
H10	4.4793	3.4084	2.1642	2.7869	1.0914	2.4843	2.5735	3.7832	3.1502		1.7697	1.7697
H11	3.5326	2.7208	2.1849	3.5058	1.0902	2.4958	3.7832	4.3446	3.8200	1.7697		1.7680
H12	3.5865	2.7609	2.1784	2.8169	1.0912	3.0661	3.1502	3.8200	2.6392	1.7697	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.502	C2	C3	C4	110.525
C2	C3	C5	110.525	C2	C3	H6	106.217
C3	C4	H7	109.619	C3	C4	H8	111.326
C3	C4	H9	110.750	C3	C5	H10	109.619
C3	C5	H11	111.326	C3	C5	H12	110.750
C4	C3	C5	112.339	C4	C3	H6	108.502
C5	C3	H6	108.502	H7	C4	H8	108.429
H7	C4	H9	108.354	H8	C4	H9	108.281
H10	C5	H11	108.429	H10	C5	H12	108.354
H11	C5	H12	108.281

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

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	N	-0.109
2	C	-0.029
3	C	-0.116
4	C	-0.362
5	C	-0.362
6	H	0.164
7	H	0.136
8	H	0.142
9	H	0.129
10	H	0.136
11	H	0.142
12	H	0.129

	x	y	z	Total
	-1.183	3.961	0.000	4.134
CHELPG
AIM
ESP

	x	y	z
x	6.342	-0.619	0.000
y	-0.619	8.983	0.000
z	0.000	0.000	7.036

<r²>	129.294
(<r²>)^1/2	11.371

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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