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	hartrees
Energy at 0K	-157.281009
Energy at 298.15K	-157.288978
HF Energy	-157.281009
Nuclear repulsion energy	117.125345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3101	17.97
2	A	3132	3023	4.91
3	A	3117	3009	31.67
4	A	3098	2991	34.44
5	A	3092	2985	36.71
6	A	3054	2948	8.48
7	A	3029	2924	31.42
8	A	3010	2906	25.92
9	A	1708	1649	13.28
10	A	1510	1458	6.66
11	A	1501	1449	6.99
12	A	1487	1436	4.21
13	A	1461	1410	2.03
14	A	1415	1366	2.31
15	A	1350	1304	2.29
16	A	1326	1280	0.97
17	A	1295	1250	0.12
18	A	1202	1161	0.29
19	A	1097	1059	4.46
20	A	1034	998	10.95
21	A	1020	985	3.03
22	A	994	959	2.28
23	A	949	916	49.85
24	A	858	828	2.03
25	A	801	773	3.18
26	A	655	632	11.46
27	A	436	421	0.76
28	A	318	307	0.58
29	A	232	224	0.03
30	A	108	104	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.727	-0.245	-0.293
C2	0.538	0.519	0.307
C3	-0.722	-0.296	0.336
C4	-1.858	0.018	-0.278
H5	-0.671	-1.222	0.906
H6	1.531	-0.520	-1.331
H7	2.635	0.362	-0.268
H8	1.926	-1.165	0.263
H9	0.792	0.819	1.330
H10	0.364	1.440	-0.256
H11	-1.957	0.929	-0.860
H12	-2.732	-0.619	-0.221

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5351	2.5290	3.5942	2.8538	1.0919	1.0922	1.0929	2.1541	2.1676	3.9074	4.4749
C2	1.5351		1.5012	2.5163	2.2031	2.1788	2.1796	2.1825	1.0963	1.0935	2.7844	3.5022
C3	2.5290	1.5012		1.3281	1.0888	2.8111	3.4736	2.7880	2.1274	2.1322	2.1102	2.1099
C4	3.5942	2.5163	1.3281		2.0848	3.5887	4.5054	4.0010	3.2011	2.6383	1.0852	1.0834
H5	2.8538	2.2031	1.0888	2.0848		3.2165	3.8493	2.6765	2.5472	3.0842	3.0652	2.4242
H6	1.0919	2.1788	2.8111	3.5887	3.2165		1.7684	1.7645	3.0693	2.5217	3.8054	4.4056
H7	1.0922	2.1796	3.4736	4.5054	3.8493	1.7684		1.7647	2.4816	2.5135	4.6639	5.4555
H8	1.0929	2.1825	2.7880	4.0010	2.6765	1.7645	1.7647		2.5219	3.0813	4.5518	4.7145
H9	2.1541	1.0963	2.1274	3.2011	2.5472	3.0693	2.4816	2.5219		1.7563	3.5162	4.1098
H10	2.1676	1.0935	2.1322	2.6383	3.0842	2.5217	2.5135	3.0813	1.7563		2.4524	3.7188
H11	3.9074	2.7844	2.1102	1.0852	3.0652	3.8054	4.6639	4.5518	3.5162	2.4524		1.8454
H12	4.4749	3.5022	2.1099	1.0834	2.4242	4.4056	5.4555	4.7145	4.1098	3.7188	1.8454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.792	C1	C2	H9	108.751
C1	C2	H10	109.962	C2	C1	H6	110.942
C2	C1	H7	110.991	C2	C1	H8	111.178
C2	C3	C4	125.477	C2	C3	H5	115.638
C3	C2	H9	108.976	C3	C2	H10	109.513
C3	C4	H11	121.621	C3	C4	H12	121.747
C4	C3	H5	118.882	H6	C1	H7	108.127
H6	C1	H8	107.730	H7	C1	H8	107.727
H9	C2	H10	106.652	H11	C4	H12	116.632

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: B3LYP/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	C	-0.343
2	C	-0.217
3	C	-0.085
4	C	-0.268
5	H	0.119
6	H	0.114
7	H	0.120
8	H	0.111
9	H	0.119
10	H	0.113
11	H	0.110
12	H	0.109

	x	y	z	Total
	0.383	0.047	0.103	0.400
CHELPG
AIM
ESP

	x	y	z
x	9.350	-0.160	0.847
y	-0.160	6.429	-0.409
z	0.847	-0.409	6.245

<r²>	103.237
(<r²>)^1/2	10.161

All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)