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	hartrees
Energy at 0K	-157.178616
Energy at 298.15K	-157.186467
HF Energy	-157.178616
Nuclear repulsion energy	116.413503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3108	19.42
2	A	3048	3031	7.31
3	A	3028	3012	32.49
4	A	3012	2996	32.87
5	A	3006	2989	35.09
6	A	2963	2947	10.33
7	A	2949	2933	32.85
8	A	2920	2904	24.97
9	A	1643	1634	15.21
10	A	1473	1465	5.19
11	A	1464	1456	6.25
12	A	1448	1440	3.48
13	A	1423	1415	1.29
14	A	1372	1365	1.14
15	A	1305	1298	2.50
16	A	1290	1282	1.55
17	A	1255	1248	0.17
18	A	1167	1160	0.27
19	A	1061	1055	3.88
20	A	1001	996	12.62
21	A	980	975	2.45
22	A	965	960	1.24
23	A	912	907	42.00
24	A	829	825	2.36
25	A	778	774	2.97
26	A	635	632	10.32
27	A	423	421	0.77
28	A	309	308	0.57
29	A	223	222	0.03
30	A	105	104	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.739	-0.248	-0.295
C2	0.540	0.523	0.308
C3	-0.728	-0.294	0.342
C4	-1.869	0.016	-0.282
H5	-0.679	-1.219	0.924
H6	1.544	-0.523	-1.339
H7	2.651	0.361	-0.267
H8	1.937	-1.173	0.262
H9	0.800	0.826	1.335
H10	0.368	1.448	-0.259
H11	-1.968	0.924	-0.877
H12	-2.748	-0.623	-0.220

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5471	2.5477	3.6175	2.8764	1.0970	1.0972	1.0979	2.1663	2.1814	3.9307	4.5029
C2	1.5471		1.5086	2.5319	2.2135	2.1937	2.1935	2.1974	1.1021	1.0990	2.8029	3.5221
C3	2.5477	1.5086		1.3372	1.0942	2.8350	3.4949	2.8072	2.1387	2.1437	2.1229	2.1228
C4	3.6175	2.5319	1.3372		2.0967	3.6133	4.5333	4.0245	3.2241	2.6562	1.0902	1.0883
H5	2.8764	2.2135	1.0942	2.0967		3.2477	3.8734	2.6989	2.5568	3.0997	3.0819	2.4386
H6	1.0970	2.1937	2.8350	3.6133	3.2477		1.7764	1.7724	3.0861	2.5368	3.8260	4.4363
H7	1.0972	2.1935	3.4949	4.5333	3.8734	1.7764		1.7728	2.4921	2.5290	4.6928	5.4881
H8	1.0979	2.1974	2.8072	4.0245	2.6989	1.7724	1.7728		2.5381	3.0993	4.5764	4.7419
H9	2.1663	1.1021	2.1387	3.2241	2.5568	3.0861	2.4921	2.5381		1.7647	3.5443	4.1360
H10	2.1814	1.0990	2.1437	2.6562	3.0997	2.5368	2.5290	3.0993	1.7647		2.4720	3.7415
H11	3.9307	2.8029	2.1229	1.0902	3.0819	3.8260	4.6928	4.5764	3.5443	2.4720		1.8529
H12	4.5029	3.5221	2.1228	1.0883	2.4386	4.4363	5.4881	4.7419	4.1360	3.7415	1.8529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.964	C1	C2	H9	108.553
C1	C2	H10	109.901	C2	C1	H6	110.982
C2	C1	H7	110.949	C2	C1	H8	111.215
C2	C3	C4	125.569	C2	C3	H5	115.598
C3	C2	H9	109.023	C3	C2	H10	109.590
C3	C4	H11	121.655	C3	C4	H12	121.807
C4	C3	H5	118.829	H6	C1	H7	108.116
H6	C1	H8	107.705	H7	C1	H8	107.725
H9	C2	H10	106.600	H11	C4	H12	116.538

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

using model chemistry: BLYP/6-311+G(3df,2p)

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	-0.549
2	C	-0.196
3	C	0.127
4	C	-0.523
5	H	0.124
6	H	0.155
7	H	0.144
8	H	0.154
9	H	0.152
10	H	0.125
11	H	0.136
12	H	0.151

	x	y	z	Total
	0.416	0.072	0.107	0.436
CHELPG
AIM
ESP

	x	y	z
x	10.256	-0.165	0.616
y	-0.165	7.161	-0.203
z	0.616	-0.203	7.040

<r²>	104.567
(<r²>)^1/2	10.226

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

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